[4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate

C22H40O2 — CID 143368408

IUPAC[4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate
SMILESCC(C)CCC(C)C1CCC(OC(=O)C(C)C2CCCCC2)CC1
InChIInChI=1S/C22H40O2/c1-16(2)10-11-17(3)19-12-14-21(15-13-19)24-22(23)18(4)20-8-6-5-7-9-20/h16-21H,5-15H2,1-4H3
InChIKeyRMGWRMZZWKQMIM-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.38
Rot. Bonds7

About [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate

[4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate (PubChem CID 143368408) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate.

Molecular Properties

Compound Name[4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate
PubChem CID143368408
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name[4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate
SMILESCC(C)CCC(C)C1CCC(OC(=O)C(C)C2CCCCC2)CC1
InChIInChI=1S/C22H40O2/c1-16(2)10-11-17(3)19-12-14-21(15-13-19)24-22(23)18(4)20-8-6-5-7-9-20/h16-21H,5-15H2,1-4H3
InChIKeyRMGWRMZZWKQMIM-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-cyclopentylpropanoate
CID 10654733
2-cyclohexylpropanoyl 2-cyclohexylpropanoate
CID 88630041
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122
7-methyloctan-2-ylcyclohexane
CID 54518526
(3S,6S)-3-amino-6-cyclohexylheptanoic acid
CID 68869022
(2-ethoxy-2-oxoethyl) 2-cyclohexylpropanoate
CID 68576140
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
methyl 4-cyclohexylpentanoate
CID 174916606
diethyl 2-(5-cyclopentylhexyl)propanedioate
CID 70540896
cyclopentyl (2S)-2-amino-2-cyclopropylacetate
CID 94554301
cycloheptyl 3-amino-2-methylpropanoate
CID 62668819

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate?
The IUPAC name of [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate (CID 143368408) is [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate.
What is the SMILES notation for [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate?
The canonical SMILES for [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate is CC(C)CCC(C)C1CCC(OC(=O)C(C)C2CCCCC2)CC1.
What is the InChIKey of [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate?
The InChIKey is RMGWRMZZWKQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-16(2)10-11-17(3)19-12-14-21(15-13-19)24-22(23)18(4)20-8-6-5-7-9-20/h16-21H,5-15H2,1-4H3.
What are the key properties of [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate?
[4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate has a molecular weight of 336.56 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylhexan-2-yl)cyclohexyl] 2-cyclohexylpropanoate is sourced from PubChem (CID 143368408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).