3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid

C20H34O2 — CID 140513988

IUPAC3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid
SMILESCC(CC1CCC2CCC(C3CCCCC3)CC2C1)C(=O)O
InChIInChI=1S/C20H34O2/c1-14(20(21)22)11-15-7-8-17-9-10-18(13-19(17)12-15)16-5-3-2-4-6-16/h14-19H,2-13H2,1H3,(H,21,22)
InChIKeyQQUFURKOPVTDNX-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.51
Rot. Bonds4

About 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid

3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid (PubChem CID 140513988) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid
PubChem CID140513988
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid
SMILESCC(CC1CCC2CCC(C3CCCCC3)CC2C1)C(=O)O
InChIInChI=1S/C20H34O2/c1-14(20(21)22)11-15-7-8-17-9-10-18(13-19(17)12-15)16-5-3-2-4-6-16/h14-19H,2-13H2,1H3,(H,21,22)
InChIKeyQQUFURKOPVTDNX-UHFFFAOYSA-N
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3-(4-hydroxycyclohexyl)-2-methylpropanoic acid
CID 99962556
(2S)-3-(4-fluorocyclohexyl)-2-methylpropanoic acid
CID 170263321
2-methyl-3-(4-piperidin-1-ylcyclohexyl)propanoic acid
CID 90470018
bicyclo[2.1.0]pentane;2-methylpropanoic acid
CID 174730987
2-(bromomethyl)-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140513997
methyl (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22812956
(3-ethylcyclopentyl)cyclohexane
CID 142208206
(2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine
CID 130424425
5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid
CID 157040286
(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine
CID 71228058
1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 15920170
1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane
CID 168896176

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid (CID 140513988) is 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid is CC(CC1CCC2CCC(C3CCCCC3)CC2C1)C(=O)O.
What is the InChIKey of 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid?
The InChIKey is QQUFURKOPVTDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(20(21)22)11-15-7-8-17-9-10-18(13-19(17)12-15)16-5-3-2-4-6-16/h14-19H,2-13H2,1H3,(H,21,22).
What are the key properties of 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid?
3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid has a molecular weight of 306.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 140513988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).