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

C25H36O4 — CID 118078822

IUPAC(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C(C)OC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C25H36O4/c1-8-28-24(27)21(5)29-23(26)17-19(3)12-9-11-18(2)14-15-22-20(4)13-10-16-25(22,6)7/h9,11-12,14-15,17,21H,8,10,13,16H2,1-7H3
InChIKeyZVEWUFAODBCPLV-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.01
Rot. Bonds8

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

(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 118078822) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID118078822
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C(C)OC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C25H36O4/c1-8-28-24(27)21(5)29-23(26)17-19(3)12-9-11-18(2)14-15-22-20(4)13-10-16-25(22,6)7/h9,11-12,14-15,17,21H,8,10,13,16H2,1-7H3
InChIKeyZVEWUFAODBCPLV-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.01
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 (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate 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

Ethyl beta-apo-8'-carotenoate
CID 6391647
Retinyl propionate
CID 6394572
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542
all-trans-Carophyll yellow
CID 131751340
Ethyl retinoate
CID 6505370
Hydroxypinacolone Retinoate
CID 25054592
propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437588
[(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
[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate
CID 11825223
2-(2-methoxyethoxy)ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 44264672
[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate
CID 162995635
RetinylPropionate-d3
CID 94336

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 118078822) is (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)C(C)OC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is ZVEWUFAODBCPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-8-28-24(27)21(5)29-23(26)17-19(3)12-9-11-18(2)14-15-22-20(4)13-10-16-25(22,6)7/h9,11-12,14-15,17,21H,8,10,13,16H2,1-7H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 400.56 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 118078822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).