[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate

C33H48O4 — CID 88560845

IUPAC[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
SMILESCC(=O)CCCCCCCC/C=C/C(=O)OC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=O)=C1C
InChIInChI=1S/C33H48O4/c1-26(16-15-17-27(2)23-25-34)20-21-30-29(4)31(22-24-33(30,5)6)37-32(36)19-14-12-10-8-7-9-11-13-18-28(3)35/h14-17,19-21,23,25,31H,7-13,18,22,24H2,1-6H3/b17-15+,19-14+,21-20+,26-16+,27-23+
InChIKeyVIKXWUXHDMVBPJ-UNVLHBCJSA-N
MW508.74 g/mol
LogP8.50
Rot. Bonds16

About [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate

[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate (PubChem CID 88560845) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate.

Molecular Properties

Compound Name[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
PubChem CID88560845
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
SMILESCC(=O)CCCCCCCC/C=C/C(=O)OC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=O)=C1C
InChIInChI=1S/C33H48O4/c1-26(16-15-17-27(2)23-25-34)20-21-30-29(4)31(22-24-33(30,5)6)37-32(36)19-14-12-10-8-7-9-11-13-18-28(3)35/h14-17,19-21,23,25,31H,7-13,18,22,24H2,1-6H3/b17-15+,19-14+,21-20+,26-16+,27-23+
InChIKeyVIKXWUXHDMVBPJ-UNVLHBCJSA-N
XLogP8.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate
CID 59392553
[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate
CID 91393011
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate
CID 88865683
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
CID 173018096
CID 173018096
3-[(1E,3E,5E,7E,9E)-11-amino-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 121373952
1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 59392563

Frequently Asked Questions

What is the IUPAC name of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate?
The IUPAC name of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate (CID 88560845) is [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate.
What is the SMILES notation for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate?
The canonical SMILES for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate is CC(=O)CCCCCCCC/C=C/C(=O)OC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=O)=C1C.
What is the InChIKey of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate?
The InChIKey is VIKXWUXHDMVBPJ-UNVLHBCJSA-N. The full InChI is InChI=1S/C33H48O4/c1-26(16-15-17-27(2)23-25-34)20-21-30-29(4)31(22-24-33(30,5)6)37-32(36)19-14-12-10-8-7-9-11-13-18-28(3)35/h14-17,19-21,23,25,31H,7-13,18,22,24H2,1-6H3/b17-15+,19-14+,21-20+,26-16+,27-23+.
What are the key properties of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate?
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate has a molecular weight of 508.74 g/mol, XLogP of 8.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate is sourced from PubChem (CID 88560845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).