2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid

C31H50O4 — CID 69121792

IUPAC2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid
SMILESCC1CCC(C(C)C)C(CC(C)C(=O)O)C1.CC1CCC(C(C)C)C(c2ccccc2C(=O)O)C1
InChIInChI=1S/C17H24O2.C14H26O2/c1-11(2)13-9-8-12(3)10-16(13)14-6-4-5-7-15(14)17(18)19;1-9(2)13-6-5-10(3)7-12(13)8-11(4)14(15)16/h4-7,11-13,16H,8-10H2,1-3H3,(H,18,19);9-13H,5-8H2,1-4H3,(H,15,16)
InChIKeyRCEWZDQRENNWQI-UHFFFAOYSA-N
MW486.74 g/mol
LogP8.37
Rot. Bonds7

About 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid

2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid (PubChem CID 69121792) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid
PubChem CID69121792
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid
SMILESCC1CCC(C(C)C)C(CC(C)C(=O)O)C1.CC1CCC(C(C)C)C(c2ccccc2C(=O)O)C1
InChIInChI=1S/C17H24O2.C14H26O2/c1-11(2)13-9-8-12(3)10-16(13)14-6-4-5-7-15(14)17(18)19;1-9(2)13-6-5-10(3)7-12(13)8-11(4)14(15)16/h4-7,11-13,16H,8-10H2,1-3H3,(H,18,19);9-13H,5-8H2,1-4H3,(H,15,16)
InChIKeyRCEWZDQRENNWQI-UHFFFAOYSA-N
XLogP8.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(5-methyl-2-propan-2-ylcyclohexyl)phenyl] prop-2-enoate
CID 67635828
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione
CID 162144649
2-amino-N-[4-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-oxo-1-phenylbutan-2-yl]acetamide
CID 139483101
(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
CID 69148390
(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile
CID 102380879
methyl 2-hydroxybenzoate;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 67919748
2-[2-(difluoromethyl)cyclohexyl]benzoic acid
CID 115047308
2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid
CID 118599668
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067
[2-methoxy-3-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]phenoxy]-methyl-oxophosphanium
CID 54332940

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid?
The IUPAC name of 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid (CID 69121792) is 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid?
The canonical SMILES for 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid is CC1CCC(C(C)C)C(CC(C)C(=O)O)C1.CC1CCC(C(C)C)C(c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid?
The InChIKey is RCEWZDQRENNWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2.C14H26O2/c1-11(2)13-9-8-12(3)10-16(13)14-6-4-5-7-15(14)17(18)19;1-9(2)13-6-5-10(3)7-12(13)8-11(4)14(15)16/h4-7,11-13,16H,8-10H2,1-3H3,(H,18,19);9-13H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid?
2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid has a molecular weight of 486.74 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid is sourced from PubChem (CID 69121792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).