acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C24H32O5 — CID 21432625

IUPACacetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCC(OC(C)=O)C1(C)C
InChIInChI=1S/C24H32O5/c1-16(9-8-10-17(2)15-23(27)29-20(5)26)11-13-21-18(3)12-14-22(24(21,6)7)28-19(4)25/h8-11,13,15,22H,12,14H2,1-7H3/b10-8+,13-11+,16-9+,17-15+
InChIKeyLAYLWIXTMJGKJQ-KGQIXEFNSA-N
MW400.52 g/mol
LogP5.15
Rot. Bonds6

About acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 21432625) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameacetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID21432625
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nameacetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCC(OC(C)=O)C1(C)C
InChIInChI=1S/C24H32O5/c1-16(9-8-10-17(2)15-23(27)29-20(5)26)11-13-21-18(3)12-14-22(24(21,6)7)28-19(4)25/h8-11,13,15,22H,12,14H2,1-7H3/b10-8+,13-11+,16-9+,17-15+
InChIKeyLAYLWIXTMJGKJQ-KGQIXEFNSA-N
XLogP5.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 21432625) is acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCC(OC(C)=O)C1(C)C.
What is the InChIKey of acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is LAYLWIXTMJGKJQ-KGQIXEFNSA-N. The full InChI is InChI=1S/C24H32O5/c1-16(9-8-10-17(2)15-23(27)29-20(5)26)11-13-21-18(3)12-14-22(24(21,6)7)28-19(4)25/h8-11,13,15,22H,12,14H2,1-7H3/b10-8+,13-11+,16-9+,17-15+.
What are the key properties of acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 400.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2E,4E,6E,8E)-9-(5-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 21432625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).