[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C30H40O4 — CID 10504339

IUPAC[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC/C=C(\C)C2=CC(=O)C(C)(C)O2)C(C)(C)CCC1
InChIInChI=1S/C30H40O4/c1-21(14-15-25-23(3)13-10-17-29(25,5)6)11-9-12-22(2)19-28(32)33-18-16-24(4)26-20-27(31)30(7,8)34-26/h9,11-12,14-16,19-20H,10,13,17-18H2,1-8H3/b12-9+,15-14+,21-11+,22-19+,24-16+
InChIKeyVYYQKIQWXFMNRL-HOYIZPTQSA-N
MW464.65 g/mol
LogP7.27
Rot. Bonds8

About [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 10504339) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID10504339
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC/C=C(\C)C2=CC(=O)C(C)(C)O2)C(C)(C)CCC1
InChIInChI=1S/C30H40O4/c1-21(14-15-25-23(3)13-10-17-29(25,5)6)11-9-12-22(2)19-28(32)33-18-16-24(4)26-20-27(31)30(7,8)34-26/h9,11-12,14-16,19-20H,10,13,17-18H2,1-8H3/b12-9+,15-14+,21-11+,22-19+,24-16+
InChIKeyVYYQKIQWXFMNRL-HOYIZPTQSA-N
XLogP7.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate with MolForge

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Related Compounds

Hydroxypinacolone Retinoate
CID 25054592
[(1R,3R,6Z,8S,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
CID 71741067
[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
CID 71741069
(3,3-Dimethyl-2-oxobutyl) (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10430998
ethyl (2E,4E,6E,8E)-3-methoxy-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 21679402
ethyl (2E,4E,6Z,8E)-5-methoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 21679406
2-oxopropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9950605
2-oxopropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 21263205
acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
CID 21389407
acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
CID 21389409
[2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 23374455
[2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 23374466

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 10504339) is [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (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 [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC/C=C(\C)C2=CC(=O)C(C)(C)O2)C(C)(C)CCC1.
What is the InChIKey of [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is VYYQKIQWXFMNRL-HOYIZPTQSA-N. The full InChI is InChI=1S/C30H40O4/c1-21(14-15-25-23(3)13-10-17-29(25,5)6)11-9-12-22(2)19-28(32)33-18-16-24(4)26-20-27(31)30(7,8)34-26/h9,11-12,14-16,19-20H,10,13,17-18H2,1-8H3/b12-9+,15-14+,21-11+,22-19+,24-16+.
What are the key properties of [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (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 464.65 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (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 10504339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).