(2-hydroxycyclohexyl) 2-methylidenebutanoate

C11H18O3 — CID 57122726

IUPAC(2-hydroxycyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCCC1O
InChIInChI=1S/C11H18O3/c1-3-8(2)11(13)14-10-7-5-4-6-9(10)12/h9-10,12H,2-7H2,1H3
InChIKeyFBGWSFCIFWAEDA-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds3

About (2-hydroxycyclohexyl) 2-methylidenebutanoate

(2-hydroxycyclohexyl) 2-methylidenebutanoate (PubChem CID 57122726) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2-hydroxycyclohexyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(2-hydroxycyclohexyl) 2-methylidenebutanoate
PubChem CID57122726
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2-hydroxycyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCCC1O
InChIInChI=1S/C11H18O3/c1-3-8(2)11(13)14-10-7-5-4-6-9(10)12/h9-10,12H,2-7H2,1H3
InChIKeyFBGWSFCIFWAEDA-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
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 (2-hydroxycyclohexyl) 2-methylidenebutanoate?
The IUPAC name of (2-hydroxycyclohexyl) 2-methylidenebutanoate (CID 57122726) is (2-hydroxycyclohexyl) 2-methylidenebutanoate.
What is the SMILES notation for (2-hydroxycyclohexyl) 2-methylidenebutanoate?
The canonical SMILES for (2-hydroxycyclohexyl) 2-methylidenebutanoate is C=C(CC)C(=O)OC1CCCCC1O.
What is the InChIKey of (2-hydroxycyclohexyl) 2-methylidenebutanoate?
The InChIKey is FBGWSFCIFWAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-8(2)11(13)14-10-7-5-4-6-9(10)12/h9-10,12H,2-7H2,1H3.
What are the key properties of (2-hydroxycyclohexyl) 2-methylidenebutanoate?
(2-hydroxycyclohexyl) 2-methylidenebutanoate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl) 2-methylidenebutanoate is sourced from PubChem (CID 57122726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).