3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid

C12H20O3 — CID 23019716

IUPAC3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)C1CCC(CO)CC1
InChIInChI=1S/C12H20O3/c1-8(9(2)12(14)15)11-5-3-10(7-13)4-6-11/h8,10-11,13H,2-7H2,1H3,(H,14,15)
InChIKeyYFSRSZRGZJNRAS-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.06
Rot. Bonds4

About 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid

3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid (PubChem CID 23019716) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid
PubChem CID23019716
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)C1CCC(CO)CC1
InChIInChI=1S/C12H20O3/c1-8(9(2)12(14)15)11-5-3-10(7-13)4-6-11/h8,10-11,13H,2-7H2,1H3,(H,14,15)
InChIKeyYFSRSZRGZJNRAS-UHFFFAOYSA-N
XLogP2.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid (CID 23019716) is 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)C1CCC(CO)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid?
The InChIKey is YFSRSZRGZJNRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(9(2)12(14)15)11-5-3-10(7-13)4-6-11/h8,10-11,13H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid?
3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid is sourced from PubChem (CID 23019716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).