methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate

C24H42O3 — CID 18739620

IUPACmethyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CC(C2(C)CCCCC2)C(O)C(C2(C)CCCCC2)C1
InChIInChI=1S/C24H42O3/c1-23(12-6-4-7-13-23)19-16-18(10-11-21(25)27-3)17-20(22(19)26)24(2)14-8-5-9-15-24/h18-20,22,26H,4-17H2,1-3H3
InChIKeyXCHRQRSKRSQFIR-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.88
Rot. Bonds5

About methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate

methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate (PubChem CID 18739620) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate
PubChem CID18739620
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Namemethyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CC(C2(C)CCCCC2)C(O)C(C2(C)CCCCC2)C1
InChIInChI=1S/C24H42O3/c1-23(12-6-4-7-13-23)19-16-18(10-11-21(25)27-3)17-20(22(19)26)24(2)14-8-5-9-15-24/h18-20,22,26H,4-17H2,1-3H3
InChIKeyXCHRQRSKRSQFIR-UHFFFAOYSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate
CID 89390311
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
methyl 3-piperidin-3-ylpropanoate;hydrochloride
CID 47000746
methyl 3-[(3S,6R)-6-methylpiperidin-3-yl]propanoate
CID 155820793
cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
CID 10945512
methyl 4-[2-(1-methylcyclopentyl)ethylamino]-4-oxobutanoate
CID 23384179
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate
CID 145177268
methyl 2-spiro[5.5]undecan-3-ylacetate
CID 118404685
methyl 3-cyclohex-3-en-1-ylpropanoate
CID 12772855
methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]acetate
CID 81411374

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate (CID 18739620) is methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate is COC(=O)CCC1CC(C2(C)CCCCC2)C(O)C(C2(C)CCCCC2)C1.
What is the InChIKey of methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate?
The InChIKey is XCHRQRSKRSQFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-23(12-6-4-7-13-23)19-16-18(10-11-21(25)27-3)17-20(22(19)26)24(2)14-8-5-9-15-24/h18-20,22,26H,4-17H2,1-3H3.
What are the key properties of methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate?
methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate has a molecular weight of 378.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate is sourced from PubChem (CID 18739620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).