(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate

C20H27O3- — CID 166451872

IUPAC(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CC(=O)[O-])C(C)(C)CCC1=O
InChIInChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+
InChIKeyXMIWQNUYRMSNDU-KEUMZJLDSA-M
MW315.43 g/mol
LogP3.53
Rot. Bonds6

About (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate (PubChem CID 166451872) has the molecular formula C20H27O3- and a molecular weight of 315.43 g/mol. Its IUPAC name is (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate.

Molecular Properties

Compound Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate
PubChem CID166451872
Molecular FormulaC20H27O3-
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CC(=O)[O-])C(C)(C)CCC1=O
InChIInChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+
InChIKeyXMIWQNUYRMSNDU-KEUMZJLDSA-M
XLogP3.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate?
The IUPAC name of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate (CID 166451872) is (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate.
What is the SMILES notation for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate?
The canonical SMILES for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate is CC1=C(/C=C/C(C)=C/C=C/C(C)CC(=O)[O-])C(C)(C)CCC1=O.
What is the InChIKey of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate?
The InChIKey is XMIWQNUYRMSNDU-KEUMZJLDSA-M. The full InChI is InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+.
What are the key properties of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate?
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate has a molecular weight of 315.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoate is sourced from PubChem (CID 166451872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).