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

C26H38O3 — CID 59740437

IUPAC(3,3-dimethyl-2-oxobutyl) (2Z,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)OCC(=O)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C26H38O3/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-24(28)29-18-23(27)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17-
InChIKeyXLPLFRLIWKRQFT-JJQUMOPGSA-N
MW398.59 g/mol
LogP6.68
Rot. Bonds7

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

(3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 59740437) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID59740437
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(3,3-dimethyl-2-oxobutyl) (2Z,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)OCC(=O)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C26H38O3/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-24(28)29-18-23(27)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17-
InChIKeyXLPLFRLIWKRQFT-JJQUMOPGSA-N
XLogP6.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 59740437) is (3,3-dimethyl-2-oxobutyl) (2Z,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 (3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (2Z,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)OCC(=O)C(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is XLPLFRLIWKRQFT-JJQUMOPGSA-N. The full InChI is InChI=1S/C26H38O3/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-24(28)29-18-23(27)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17-.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
(3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 398.59 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 59740437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).