2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione

C15H16O4 — CID 13464735

IUPAC2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione
SMILESCOc1cccc(CC(O)=C2C(=O)CCCC2=O)c1
InChIInChI=1S/C15H16O4/c1-19-11-5-2-4-10(8-11)9-14(18)15-12(16)6-3-7-13(15)17/h2,4-5,8,18H,3,6-7,9H2,1H3
InChIKeyMVBXTPXDTIGBLD-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.37
Rot. Bonds3

About 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione

2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione (PubChem CID 13464735) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione
PubChem CID13464735
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione
SMILESCOc1cccc(CC(O)=C2C(=O)CCCC2=O)c1
InChIInChI=1S/C15H16O4/c1-19-11-5-2-4-10(8-11)9-14(18)15-12(16)6-3-7-13(15)17/h2,4-5,8,18H,3,6-7,9H2,1H3
InChIKeyMVBXTPXDTIGBLD-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135497712
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanone
CID 61077516
1-[2-(3-methoxyphenyl)ethyl]-6,7-dihydro-5H-indol-4-one
CID 107851211
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681
2-(3-methoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 43338181
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
(3-methoxyphenyl)(113C)methanol
CID 11593446
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
N-(benzenesulfonyl)-2-(3-methoxyphenyl)acetamide
CID 139754173

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione (CID 13464735) is 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione is COc1cccc(CC(O)=C2C(=O)CCCC2=O)c1.
What is the InChIKey of 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione?
The InChIKey is MVBXTPXDTIGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-19-11-5-2-4-10(8-11)9-14(18)15-12(16)6-3-7-13(15)17/h2,4-5,8,18H,3,6-7,9H2,1H3.
What are the key properties of 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione?
2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione has a molecular weight of 260.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 13464735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).