(4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate

C60H100O12 — CID 160560710

IUPAC(4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESCC(C)C1CCC(COC(=O)C2CCC(O)CC2)CC1.CC(C)c1ccc(COC(=O)C2CCC(O)CC2)cc1.CC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1.CCCOC(=O)C1CCC(O)CC1
InChIInChI=1S/C17H30O3.C17H24O3.C16H28O3.C10H18O3/c2*1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15;1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12;1-2-7-13-10(12)8-3-5-9(11)6-4-8/h12-16,18H,3-11H2,1-2H3;3-6,12,15-16,18H,7-11H2,1-2H3;11-14,17H,4-10H2,1-3H3;8-9,11H,2-7H2,1H3
InChIKeyQZGQNKVGHGSIOM-UHFFFAOYSA-N
MW1013.45 g/mol
LogP11.73
Rot. Bonds13

About (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate

(4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate (PubChem CID 160560710) has the molecular formula C60H100O12 and a molecular weight of 1013.45 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
PubChem CID160560710
Molecular FormulaC60H100O12
Molecular Weight1013.45 g/mol
Exact Mass1012.72
IUPAC Name(4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESCC(C)C1CCC(COC(=O)C2CCC(O)CC2)CC1.CC(C)c1ccc(COC(=O)C2CCC(O)CC2)cc1.CC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1.CCCOC(=O)C1CCC(O)CC1
InChIInChI=1S/C17H30O3.C17H24O3.C16H28O3.C10H18O3/c2*1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15;1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12;1-2-7-13-10(12)8-3-5-9(11)6-4-8/h12-16,18H,3-11H2,1-2H3;3-6,12,15-16,18H,7-11H2,1-2H3;11-14,17H,4-10H2,1-3H3;8-9,11H,2-7H2,1H3
InChIKeyQZGQNKVGHGSIOM-UHFFFAOYSA-N
XLogP11.73
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.45
LogP ≤ 511.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

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CID 11753144
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-benzyloxycarbonyl-1-isopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-5-oxo-pentanoic acid
CID 467409
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90315054
Benzyl Maslinate
CID 21599838
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(benzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563444
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxybenzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563446
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(4-carboxybenzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563447
Glycyrrhetinic acid monoisophthalate
CID 44568446
Glycyrrhetinic acid monoterephthalate
CID 44568447
(3S,5S,7R,8R,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 76315014
Benzyl (20beta)-3beta-hydroxy-12-oxoolean-12-en-29-oate
CID 104043
28-O-benzyldihydrobetulinic acid
CID 467401

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate (CID 160560710) is (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate is CC(C)C1CCC(COC(=O)C2CCC(O)CC2)CC1.CC(C)c1ccc(COC(=O)C2CCC(O)CC2)cc1.CC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1.CCCOC(=O)C1CCC(O)CC1.
What is the InChIKey of (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is QZGQNKVGHGSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3.C17H24O3.C16H28O3.C10H18O3/c2*1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15;1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12;1-2-7-13-10(12)8-3-5-9(11)6-4-8/h12-16,18H,3-11H2,1-2H3;3-6,12,15-16,18H,7-11H2,1-2H3;11-14,17H,4-10H2,1-3H3;8-9,11H,2-7H2,1H3.
What are the key properties of (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
(4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 1013.45 g/mol, XLogP of 11.73, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl)methyl 4-hydroxycyclohexane-1-carboxylate;(4-propan-2-ylphenyl)methyl 4-hydroxycyclohexane-1-carboxylate;propyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 160560710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).