methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C24H32O3 — CID 10021965

IUPACmethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESC=CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O
InChIInChI=1S/C24H32O3/c1-8-10-20-16-24(5,6)21(19(4)23(20)26)14-13-17(2)11-9-12-18(3)15-22(25)27-7/h8-9,11-15,20H,1,10,16H2,2-7H3/b12-9+,14-13+,17-11+,18-15+
InChIKeyXFACFRVOJYDYNB-YNTITBQSSA-N
MW368.52 g/mol
LogP5.67
Rot. Bonds7

About methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 10021965) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID10021965
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Namemethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESC=CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O
InChIInChI=1S/C24H32O3/c1-8-10-20-16-24(5,6)21(19(4)23(20)26)14-13-17(2)11-9-12-18(3)15-22(25)27-7/h8-9,11-15,20H,1,10,16H2,2-7H3/b12-9+,14-13+,17-11+,18-15+
InChIKeyXFACFRVOJYDYNB-YNTITBQSSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 10021965) is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is C=CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O.
What is the InChIKey of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is XFACFRVOJYDYNB-YNTITBQSSA-N. The full InChI is InChI=1S/C24H32O3/c1-8-10-20-16-24(5,6)21(19(4)23(20)26)14-13-17(2)11-9-12-18(3)15-22(25)27-7/h8-9,11-15,20H,1,10,16H2,2-7H3/b12-9+,14-13+,17-11+,18-15+.
What are the key properties of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 368.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 10021965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).