6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid

C21H22O3 — CID 72530435

IUPAC6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid
SMILESCC(C)(C=CC=CC(=O)O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22O3/c1-21(2,14-7-6-13-20(22)23)18-11-8-12-19(15-18)24-16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,22,23)
InChIKeyVPXKMSKKFHTHKQ-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.74
Rot. Bonds7

About 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid

6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid (PubChem CID 72530435) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid
PubChem CID72530435
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid
SMILESCC(C)(C=CC=CC(=O)O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22O3/c1-21(2,14-7-6-13-20(22)23)18-11-8-12-19(15-18)24-16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,22,23)
InChIKeyVPXKMSKKFHTHKQ-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen
CID 162070529
1-(2-methyl-1-prop-2-enoxypropan-2-yl)-3-phenylmethoxybenzene
CID 59204436
N-[2-methyl-2-(3-phenylmethoxyphenyl)propyl]propanamide
CID 118609735
methyl (2R)-2,4-dimethyl-2-(3-phenylmethoxyphenyl)pent-4-enoate
CID 129390639
1-tert-butyl-3-[(4-phenylphenyl)methoxy]benzene
CID 59734480
(E)-4-(3-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23439961
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid?
The IUPAC name of 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid (CID 72530435) is 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid.
What is the SMILES notation for 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid?
The canonical SMILES for 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid is CC(C)(C=CC=CC(=O)O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid?
The InChIKey is VPXKMSKKFHTHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-21(2,14-7-6-13-20(22)23)18-11-8-12-19(15-18)24-16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,22,23).
What are the key properties of 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid?
6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid has a molecular weight of 322.40 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 72530435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).