1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate

C21H36O4 — CID 91700371

IUPAC1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C21H36O4/c1-6-7-8-12-19(5)25-21(23)14-13-20(22)24-16-15-18(4)11-9-10-17(2)3/h10,15,19H,6-9,11-14,16H2,1-5H3/b18-15-
InChIKeyUGZADRPOGUMZED-SDXDJHTJSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds13

About 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate

1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate (PubChem CID 91700371) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate
PubChem CID91700371
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C21H36O4/c1-6-7-8-12-19(5)25-21(23)14-13-20(22)24-16-15-18(4)11-9-10-17(2)3/h10,15,19H,6-9,11-14,16H2,1-5H3/b18-15-
InChIKeyUGZADRPOGUMZED-SDXDJHTJSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate 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

16-Oxosarcoglaucol Acetate
CID 11384096
Succinic acid, di(neryl) ester
CID 57495010
1-Propene-1,2,3-tricarboxylic acid, trihexyl ester
CID 5876588
methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
(+)-sarcophytoxin B
CID 14705435
Digeranyl Succinate
CID 22593555
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 11110711
methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 163189192
Succinic acid, 1,1,1-trifluoroprop-2-yl geranyl ester
CID 91694936
Succinic acid, 1,1,1-trifluoroprop-2-yl neryl ester
CID 91700325
2,6-Dimethyl-(z,e)-2,6-octadien-1,8-diol dihexanoate
CID 129853457
1-Propene-1,3-tricarboxylic acid, tris(1-methylheptyl) ester
CID 5354177

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate?
The IUPAC name of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate (CID 91700371) is 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate is CCCCCC(C)OC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate?
The InChIKey is UGZADRPOGUMZED-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-7-8-12-19(5)25-21(23)14-13-20(22)24-16-15-18(4)11-9-10-17(2)3/h10,15,19H,6-9,11-14,16H2,1-5H3/b18-15-.
What are the key properties of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate?
1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate is sourced from PubChem (CID 91700371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).