(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one

C15H18O3 — CID 68642810

IUPAC(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cccc(/C=C2/CC(CO)CCC2=O)c1
InChIInChI=1S/C15H18O3/c1-18-14-4-2-3-11(9-14)7-13-8-12(10-16)5-6-15(13)17/h2-4,7,9,12,16H,5-6,8,10H2,1H3/b13-7-
InChIKeyAYAJQVKJYQTOHQ-QPEQYQDCSA-N
MW246.31 g/mol
LogP2.44
Rot. Bonds3

About (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one

(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 68642810) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID68642810
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cccc(/C=C2/CC(CO)CCC2=O)c1
InChIInChI=1S/C15H18O3/c1-18-14-4-2-3-11(9-14)7-13-8-12(10-16)5-6-15(13)17/h2-4,7,9,12,16H,5-6,8,10H2,1H3/b13-7-
InChIKeyAYAJQVKJYQTOHQ-QPEQYQDCSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.44
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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Related Compounds

2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one
CID 68643008
(2Z)-2-[(3-methoxyphenyl)methylidene]-4-phenoxycyclohexan-1-one
CID 68642752
5-methoxy-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642958
(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one
CID 51129084
2-benzylidene-4-ethylcyclohexan-1-one
CID 68642982
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one
CID 68643135
2-[(3-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064982
2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
CID 174753342
(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]cyclohexan-1-one
CID 22796952
2-[(2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 2933904
4-(methoxymethyl)-2-[(2-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642829

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one (CID 68642810) is (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one is COc1cccc(/C=C2/CC(CO)CCC2=O)c1.
What is the InChIKey of (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is AYAJQVKJYQTOHQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H18O3/c1-18-14-4-2-3-11(9-14)7-13-8-12(10-16)5-6-15(13)17/h2-4,7,9,12,16H,5-6,8,10H2,1H3/b13-7-.
What are the key properties of (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one?
(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 246.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).