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

C23H30O4 — CID 21263205

IUPAC2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(=O)C(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H30O4/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(25)27-22(26)19(4)24/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKeyYNMAXAOFEXJCPF-DXYSAURFSA-N
MW370.49 g/mol
LogP5.18
Rot. Bonds6

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

2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 21263205) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID21263205
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(=O)C(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H30O4/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(25)27-22(26)19(4)24/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKeyYNMAXAOFEXJCPF-DXYSAURFSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 2-oxopropanoyl (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-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 21263205) is 2-oxopropanoyl (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-oxopropanoyl (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-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC(=O)C(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is YNMAXAOFEXJCPF-DXYSAURFSA-N. The full InChI is InChI=1S/C23H30O4/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(25)27-22(26)19(4)24/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of 2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
2-oxopropanoyl (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 370.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanoyl (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 21263205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).