4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one

C27H30O3 — CID 139585352

IUPAC4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one
SMILESC=CCc1cc(C)ccc1/C=C\C=C\C=C\C(C)=C\Cc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C27H30O3/c1-6-11-24-18-20(3)14-16-23(24)13-10-8-7-9-12-19(2)15-17-25-21(4)26(28)22(5)27(29)30-25/h6-10,12-16,18,28H,1,11,17H2,2-5H3/b8-7+,12-9+,13-10-,19-15+
InChIKeyARHKDUDFZQVXES-YCJBLCOXSA-N
MW402.53 g/mol
LogP6.31
Rot. Bonds8

About 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one (PubChem CID 139585352) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one
PubChem CID139585352
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one
SMILESC=CCc1cc(C)ccc1/C=C\C=C\C=C\C(C)=C\Cc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C27H30O3/c1-6-11-24-18-20(3)14-16-23(24)13-10-8-7-9-12-19(2)15-17-25-21(4)26(28)22(5)27(29)30-25/h6-10,12-16,18,28H,1,11,17H2,2-5H3/b8-7+,12-9+,13-10-,19-15+
InChIKeyARHKDUDFZQVXES-YCJBLCOXSA-N
XLogP6.31
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.31
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'}

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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,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one (CID 139585352) is 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one is C=CCc1cc(C)ccc1/C=C\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,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one?
The InChIKey is ARHKDUDFZQVXES-YCJBLCOXSA-N. The full InChI is InChI=1S/C27H30O3/c1-6-11-24-18-20(3)14-16-23(24)13-10-8-7-9-12-19(2)15-17-25-21(4)26(28)22(5)27(29)30-25/h6-10,12-16,18,28H,1,11,17H2,2-5H3/b8-7+,12-9+,13-10-,19-15+.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one has a molecular weight of 402.53 g/mol, XLogP of 6.31, 8 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,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one is sourced from PubChem (CID 139585352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).