ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate

C34H62O4 — CID 142294861

IUPACethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate
SMILESCC.CC(C)=CC(=O)OC1CC(C)CCC1C(C)C.CC1CCC(C(C)C)C(OC(=O)C2CCCCC2)C1
InChIInChI=1S/C17H30O2.C15H26O2.C2H6/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14;1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4;1-2/h12-16H,4-11H2,1-3H3;8,11-14H,6-7,9H2,1-5H3;1-2H3
InChIKeyNPQIWKSQTWDFKK-UHFFFAOYSA-N
MW534.87 g/mol
LogP9.55
Rot. Bonds6

About ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate

ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate (PubChem CID 142294861) has the molecular formula C34H62O4 and a molecular weight of 534.87 g/mol. Its IUPAC name is ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Nameethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate
PubChem CID142294861
Molecular FormulaC34H62O4
Molecular Weight534.87 g/mol
Exact Mass534.46
IUPAC Nameethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate
SMILESCC.CC(C)=CC(=O)OC1CC(C)CCC1C(C)C.CC1CCC(C(C)C)C(OC(=O)C2CCCCC2)C1
InChIInChI=1S/C17H30O2.C15H26O2.C2H6/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14;1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4;1-2/h12-16H,4-11H2,1-3H3;8,11-14H,6-7,9H2,1-5H3;1-2H3
InChIKeyNPQIWKSQTWDFKK-UHFFFAOYSA-N
XLogP9.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 7675195
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
(5-methyl-2-propan-2-ylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
CID 55148914
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 14992765
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
(5-methyl-2-propan-2-ylcyclohexyl) pyrrolidine-3-carboxylate
CID 63031486
[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-cyclohexylcarbamate
CID 54670369

Frequently Asked Questions

What is the IUPAC name of ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate?
The IUPAC name of ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate (CID 142294861) is ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate.
What is the SMILES notation for ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate?
The canonical SMILES for ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate is CC.CC(C)=CC(=O)OC1CC(C)CCC1C(C)C.CC1CCC(C(C)C)C(OC(=O)C2CCCCC2)C1.
What is the InChIKey of ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate?
The InChIKey is NPQIWKSQTWDFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.C15H26O2.C2H6/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14;1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4;1-2/h12-16H,4-11H2,1-3H3;8,11-14H,6-7,9H2,1-5H3;1-2H3.
What are the key properties of ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate?
ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate has a molecular weight of 534.87 g/mol, XLogP of 9.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5-methyl-2-propan-2-ylcyclohexyl) cyclohexanecarboxylate;(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbut-2-enoate is sourced from PubChem (CID 142294861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).