[4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate

C12H20O3 — CID 21072108

IUPAC[4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCC(CO)CC1
InChIInChI=1S/C12H20O3/c1-3-9(2)12(14)15-11-6-4-10(8-13)5-7-11/h10-11,13H,2-8H2,1H3
InChIKeyRMHUXFGQPDCZFM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate

[4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate (PubChem CID 21072108) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate
PubChem CID21072108
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCC(CO)CC1
InChIInChI=1S/C12H20O3/c1-3-9(2)12(14)15-11-6-4-10(8-13)5-7-11/h10-11,13H,2-8H2,1H3
InChIKeyRMHUXFGQPDCZFM-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate (CID 21072108) is [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate is C=C(CC)C(=O)OC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate?
The InChIKey is RMHUXFGQPDCZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-9(2)12(14)15-11-6-4-10(8-13)5-7-11/h10-11,13H,2-8H2,1H3.
What are the key properties of [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate?
[4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl] 2-methylidenebutanoate is sourced from PubChem (CID 21072108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).