5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one

C18H24O4 — CID 22922331

IUPAC5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one
SMILESCOc1ccc(COC2C=C(C)C(=O)CC(C)(C)C2O)cc1
InChIInChI=1S/C18H24O4/c1-12-9-16(17(20)18(2,3)10-15(12)19)22-11-13-5-7-14(21-4)8-6-13/h5-9,16-17,20H,10-11H2,1-4H3
InChIKeyVVMMBQMHKPHQTQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.89
Rot. Bonds4

About 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one

5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one (PubChem CID 22922331) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one.

Molecular Properties

Compound Name5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one
PubChem CID22922331
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one
SMILESCOc1ccc(COC2C=C(C)C(=O)CC(C)(C)C2O)cc1
InChIInChI=1S/C18H24O4/c1-12-9-16(17(20)18(2,3)10-15(12)19)22-11-13-5-7-14(21-4)8-6-13/h5-9,16-17,20H,10-11H2,1-4H3
InChIKeyVVMMBQMHKPHQTQ-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5Z)-5-(dimethylhydrazinylidene)-2-[(4-methoxyphenyl)methoxy]-4,7,7-trimethylcyclohept-3-en-1-ol
CID 22922373
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
3-hydroxy-4,4-dimethyloxolan-2-one;(4-methoxyphenyl)methyl hydrogen carbonate
CID 70168376
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
6-[(4-methoxyphenyl)methoxy]-7,7-dimethylcyclohept-3-en-1-ol
CID 162420333
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2E,5Z,7R,8R)-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-3-trimethylsilylcycloocta-2,5-dien-1-one
CID 11462133
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
trans-(1R,2R)-2-[(4-methoxyphenyl)methoxy]cycloheptan-1-ol
CID 16720719

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one?
The IUPAC name of 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one (CID 22922331) is 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one.
What is the SMILES notation for 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one?
The canonical SMILES for 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one is COc1ccc(COC2C=C(C)C(=O)CC(C)(C)C2O)cc1.
What is the InChIKey of 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one?
The InChIKey is VVMMBQMHKPHQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-12-9-16(17(20)18(2,3)10-15(12)19)22-11-13-5-7-14(21-4)8-6-13/h5-9,16-17,20H,10-11H2,1-4H3.
What are the key properties of 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one?
5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one is sourced from PubChem (CID 22922331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).