(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C28H34O3 — CID 87602528

IUPAC(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(=O)Cc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C28H34O3/c1-21(16-17-25-23(3)13-10-18-28(25,4)5)11-9-12-22(2)19-26(29)31-27(30)20-24-14-7-6-8-15-24/h6-9,11-12,14-17,19H,10,13,18,20H2,1-5H3/b12-9+,17-16+,21-11+,22-19+
InChIKeyNGBQDQGYYOBORW-SLZPJANQSA-N
MW418.58 g/mol
LogP6.83
Rot. Bonds7

About (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 87602528) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID87602528
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Name(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(=O)Cc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C28H34O3/c1-21(16-17-25-23(3)13-10-18-28(25,4)5)11-9-12-22(2)19-26(29)31-27(30)20-24-14-7-6-8-15-24/h6-9,11-12,14-17,19H,10,13,18,20H2,1-5H3/b12-9+,17-16+,21-11+,22-19+
InChIKeyNGBQDQGYYOBORW-SLZPJANQSA-N
XLogP6.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2-cyclohexylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87613023
[2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 59411674
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
CID 90477858
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] 4-ethenylbenzoate
CID 87852427
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
CID 88823726

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 87602528) is (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(=O)Cc2ccccc2)C(C)(C)CCC1.
What is the InChIKey of (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is NGBQDQGYYOBORW-SLZPJANQSA-N. The full InChI is InChI=1S/C28H34O3/c1-21(16-17-25-23(3)13-10-18-28(25,4)5)11-9-12-22(2)19-26(29)31-27(30)20-24-14-7-6-8-15-24/h6-9,11-12,14-17,19H,10,13,18,20H2,1-5H3/b12-9+,17-16+,21-11+,22-19+.
What are the key properties of (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 418.58 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 87602528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).