methyl 2-(4-hydroxycyclohexylidene)acetate

C9H14O3 — CID 14004637

IUPACmethyl 2-(4-hydroxycyclohexylidene)acetate
SMILESCOC(=O)C=C1CCC(O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h6,8,10H,2-5H2,1H3/b7-6-
InChIKeyOBJABJPXZGHMIN-SREVYHEPSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About methyl 2-(4-hydroxycyclohexylidene)acetate

methyl 2-(4-hydroxycyclohexylidene)acetate (PubChem CID 14004637) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-(4-hydroxycyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxycyclohexylidene)acetate
PubChem CID14004637
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-(4-hydroxycyclohexylidene)acetate
SMILESCOC(=O)C=C1CCC(O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h6,8,10H,2-5H2,1H3/b7-6-
InChIKeyOBJABJPXZGHMIN-SREVYHEPSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
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 methyl 2-(4-hydroxycyclohexylidene)acetate?
The IUPAC name of methyl 2-(4-hydroxycyclohexylidene)acetate (CID 14004637) is methyl 2-(4-hydroxycyclohexylidene)acetate.
What is the SMILES notation for methyl 2-(4-hydroxycyclohexylidene)acetate?
The canonical SMILES for methyl 2-(4-hydroxycyclohexylidene)acetate is COC(=O)C=C1CCC(O)CC1.
What is the InChIKey of methyl 2-(4-hydroxycyclohexylidene)acetate?
The InChIKey is OBJABJPXZGHMIN-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h6,8,10H,2-5H2,1H3/b7-6-.
What are the key properties of methyl 2-(4-hydroxycyclohexylidene)acetate?
methyl 2-(4-hydroxycyclohexylidene)acetate has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxycyclohexylidene)acetate is sourced from PubChem (CID 14004637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).