2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid

C11H18O4 — CID 70423873

IUPAC2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(O)CCC(O)CC1C)C(=O)O
InChIInChI=1S/C11H18O4/c1-7(10(13)14)6-11(15)4-3-9(12)5-8(11)2/h8-9,12,15H,1,3-6H2,2H3,(H,13,14)
InChIKeyKYRNFGFTAOXDPC-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.93
Rot. Bonds3

About 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid

2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid (PubChem CID 70423873) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid
PubChem CID70423873
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(O)CCC(O)CC1C)C(=O)O
InChIInChI=1S/C11H18O4/c1-7(10(13)14)6-11(15)4-3-9(12)5-8(11)2/h8-9,12,15H,1,3-6H2,2H3,(H,13,14)
InChIKeyKYRNFGFTAOXDPC-UHFFFAOYSA-N
XLogP0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1Beta-Hydroxylilicic Acid
CID 10038685
2-(1,8-Dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 14137519
2-[(2R,3R,4aR,8aS)-3-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 177653999
2-(1,5-Dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 138990134
2-[(1S,2R,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162910242
2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162956818
2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 14137520
2-(2-Hydroxycyclohexyl)prop-2-enoic acid
CID 12930299
2-(1-Hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid
CID 20336736
2-(2-Methoxycyclohexyl)prop-2-enoic acid
CID 21518273
trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid
CID 22811216
Cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid
CID 67172307

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid (CID 70423873) is 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid is C=C(CC1(O)CCC(O)CC1C)C(=O)O.
What is the InChIKey of 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid?
The InChIKey is KYRNFGFTAOXDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(10(13)14)6-11(15)4-3-9(12)5-8(11)2/h8-9,12,15H,1,3-6H2,2H3,(H,13,14).
What are the key properties of 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid?
2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dihydroxy-2-methylcyclohexyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 70423873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).