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

C24H30O3 — CID 10428990

IUPACmethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-ynylcyclohexen-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/C24H30O3/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/h1,9,11-15,20H,10,16H2,2-7H3/b12-9+,14-13+,17-11+,18-15+
InChIKeyMEQFYCQFBYEFEX-YNTITBQSSA-N
MW366.50 g/mol
LogP5.12
Rot. Bonds6

About methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-ynylcyclohexen-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-ynylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 10428990) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-ynylcyclohexen-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-ynylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID10428990
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Namemethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-ynylcyclohexen-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/C24H30O3/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/h1,9,11-15,20H,10,16H2,2-7H3/b12-9+,14-13+,17-11+,18-15+
InChIKeyMEQFYCQFBYEFEX-YNTITBQSSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-ynylcyclohexen-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-ynylcyclohexen-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-ynylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 10428990) is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-ynylcyclohexen-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-ynylcyclohexen-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-ynylcyclohexen-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-ynylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is MEQFYCQFBYEFEX-YNTITBQSSA-N. The full InChI is InChI=1S/C24H30O3/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/h1,9,11-15,20H,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-ynylcyclohexen-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-ynylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 366.50 g/mol, XLogP of 5.12, 6 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-ynylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 10428990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).