4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one

C25H28O3 — CID 54748717

IUPAC4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
SMILESC=CCc1cc(C)ccc1/C=C\C=C/C(C)=C/Cc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C25H28O3/c1-6-9-22-16-18(3)12-14-21(22)11-8-7-10-17(2)13-15-23-19(4)24(26)20(5)25(27)28-23/h6-8,10-14,16,26H,1,9,15H2,2-5H3/b10-7-,11-8-,17-13+
InChIKeyAJMZNTNWNUXQMW-FIAMRCMKSA-N
MW376.50 g/mol
LogP5.76
Rot. Bonds7

About 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one (PubChem CID 54748717) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
PubChem CID54748717
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
SMILESC=CCc1cc(C)ccc1/C=C\C=C/C(C)=C/Cc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C25H28O3/c1-6-9-22-16-18(3)12-14-21(22)11-8-7-10-17(2)13-15-23-19(4)24(26)20(5)25(27)28-23/h6-8,10-14,16,26H,1,9,15H2,2-5H3/b10-7-,11-8-,17-13+
InChIKeyAJMZNTNWNUXQMW-FIAMRCMKSA-N
XLogP5.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one with MolForge

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Launch Full Analysis

Related Compounds

Lorneic Acid A
CID 44605341
(2e,4e,6z,8e)-3,7-Dimethyl-8-(6-Methyl-3,4-Dihydronaphthalen-1(2h)-Ylidene)octa-2,4,6-Trienoic Acid
CID 59444434
(2e,4e,6z,8e)-3,7-Dimethyl-8-(7-Methyl-3,4-Dihydronaphthalen-1(2h)-Ylidene)octa-2,4,6-Trienoic Acid
CID 90644073
2-Propenoic acid, 3-[2,4-bis(1-methylethyl)phenyl]-, ethyl ester
CID 22172571
2H-Pyran-2-one, 6-[2-E-(3-ethylphenyl)ethenyl]-4-methoxy-
CID 5377448
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,4,6-tetramethylphenyl)nona-2,4,6,8-tetraenoic acid
CID 20210014
6-[(E)-2-(4-tert-butylphenyl)vinyl]-4-methoxy-pyran-2-one
CID 57402320
6-[(E)-2-(4-ethylphenyl)ethenyl]-4-methoxypyran-2-one
CID 132575136
6-[(E)-2-(4-butylphenyl)ethenyl]-4-methoxypyran-2-one
CID 132575137
2,4-Diisopropyl methyl cinnamate
CID 21896075
Ethyl-2,4-diisopropylcinnamate
CID 54484628
(E)-4-hydroxy-3-(3-(4-isopropylphenyl)acryloyl)-6-methyl-2H-pyran-2-one
CID 135625905

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one (CID 54748717) is 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one is C=CCc1cc(C)ccc1/C=C\C=C/C(C)=C/Cc1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
The InChIKey is AJMZNTNWNUXQMW-FIAMRCMKSA-N. The full InChI is InChI=1S/C25H28O3/c1-6-9-22-16-18(3)12-14-21(22)11-8-7-10-17(2)13-15-23-19(4)24(26)20(5)25(27)28-23/h6-8,10-14,16,26H,1,9,15H2,2-5H3/b10-7-,11-8-,17-13+.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one has a molecular weight of 376.50 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one is sourced from PubChem (CID 54748717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).