2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate

C63H114O15 — CID 158997302

IUPAC2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESCC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1.CCCCC(CC)COC(=O)C1CCC(O)CC1.CCCCCCOC(=O)C1CCC(O)CC1.CCCCCOC(=O)C1CCC(O)CC1.O=C(O)C1CCC(O)CC1
InChIInChI=1S/C16H28O3.C15H28O3.C13H24O3.C12H22O3.C7H12O3/c1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12;1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13;1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11;1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10;8-6-3-1-5(2-4-6)7(9)10/h11-14,17H,4-10H2,1-3H3;12-14,16H,3-11H2,1-2H3;11-12,14H,2-10H2,1H3;10-11,13H,2-9H2,1H3;5-6,8H,1-4H2,(H,9,10)
InChIKeyJQWWKLZJAZWJMR-UHFFFAOYSA-N
MW1111.59 g/mol
LogP12.15
Rot. Bonds21

About 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate

2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate (PubChem CID 158997302) has the molecular formula C63H114O15 and a molecular weight of 1111.59 g/mol. Its IUPAC name is 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
PubChem CID158997302
Molecular FormulaC63H114O15
Molecular Weight1111.59 g/mol
Exact Mass1110.82
IUPAC Name2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESCC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1.CCCCC(CC)COC(=O)C1CCC(O)CC1.CCCCCCOC(=O)C1CCC(O)CC1.CCCCCOC(=O)C1CCC(O)CC1.O=C(O)C1CCC(O)CC1
InChIInChI=1S/C16H28O3.C15H28O3.C13H24O3.C12H22O3.C7H12O3/c1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12;1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13;1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11;1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10;8-6-3-1-5(2-4-6)7(9)10/h11-14,17H,4-10H2,1-3H3;12-14,16H,3-11H2,1-2H3;11-12,14H,2-10H2,1H3;10-11,13H,2-9H2,1H3;5-6,8H,1-4H2,(H,9,10)
InChIKeyJQWWKLZJAZWJMR-UHFFFAOYSA-N
XLogP12.15
TPSA243.65 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.59
LogP ≤ 512.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386763
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate (CID 158997302) is 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate is CC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1.CCCCC(CC)COC(=O)C1CCC(O)CC1.CCCCCCOC(=O)C1CCC(O)CC1.CCCCCOC(=O)C1CCC(O)CC1.O=C(O)C1CCC(O)CC1.
What is the InChIKey of 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is JQWWKLZJAZWJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3.C15H28O3.C13H24O3.C12H22O3.C7H12O3/c1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12;1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13;1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11;1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10;8-6-3-1-5(2-4-6)7(9)10/h11-14,17H,4-10H2,1-3H3;12-14,16H,3-11H2,1-2H3;11-12,14H,2-10H2,1H3;10-11,13H,2-9H2,1H3;5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 1111.59 g/mol, XLogP of 12.15, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-hydroxycyclohexane-1-carboxylate;hexyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;pentyl 4-hydroxycyclohexane-1-carboxylate;(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 158997302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).