4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate

C21H38O4 — CID 91697724

IUPAC4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-16-24-20(22)13-14-21(23)25-17-15-19(4)12-10-11-18(2)3/h11,19H,5-10,12-17H2,1-4H3
InChIKeyFUHDOVPGASSMJS-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.60
Rot. Bonds15

About 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate

4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate (PubChem CID 91697724) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate.

Molecular Properties

Compound Name4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate
PubChem CID91697724
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-16-24-20(22)13-14-21(23)25-17-15-19(4)12-10-11-18(2)3/h11,19H,5-10,12-17H2,1-4H3
InChIKeyFUHDOVPGASSMJS-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.60
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 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl 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

Citronellyl butyrate
CID 8835
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Citronellyl isovalerate
CID 111440
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
3,7-Dimethyloct-6-enyl 2-methylbutyrate
CID 3020680
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177
Dibutyl 4-cyclohexene-1,2-dicarboxylate, cis-
CID 92938979
Citronellyl oleate
CID 88422390

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate?
The IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate (CID 91697724) is 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate.
What is the SMILES notation for 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate?
The canonical SMILES for 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate is CCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate?
The InChIKey is FUHDOVPGASSMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-6-7-8-9-16-24-20(22)13-14-21(23)25-17-15-19(4)12-10-11-18(2)3/h11,19H,5-10,12-17H2,1-4H3.
What are the key properties of 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate?
4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl butanedioate is sourced from PubChem (CID 91697724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).