3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate

C20H32O4 — CID 87885017

IUPAC3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCC(=O)CCCC(=O)CC
InChIInChI=1S/C20H32O4/c1-6-17(21)11-8-12-18(22)13-14-19(23)24-20(5,7-2)15-9-10-16(3)4/h7,10H,2,6,8-9,11-15H2,1,3-5H3
InChIKeyWTIBWIUOYGWGJA-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.72
Rot. Bonds13

About 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate

3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate (PubChem CID 87885017) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate
PubChem CID87885017
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCC(=O)CCCC(=O)CC
InChIInChI=1S/C20H32O4/c1-6-17(21)11-8-12-18(22)13-14-19(23)24-20(5,7-2)15-9-10-16(3)4/h7,10H,2,6,8-9,11-15H2,1,3-5H3
InChIKeyWTIBWIUOYGWGJA-UHFFFAOYSA-N
XLogP4.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate 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-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
CID 71378030
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 25021984
acetic acid;tert-butyl 5-oxoheptanoate
CID 91473656
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
5,9-dimethyldeca-3,8-dien-5-yl acetate
CID 167443273
1-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-2,6-diene
CID 76549407
3-(2-ethoxyethoxy)-3,7-dimethylocta-1,6-diene
CID 57288719
heptadecane-3,7,11,15-tetrone
CID 160942813

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate (CID 87885017) is 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate is C=CC(C)(CCC=C(C)C)OC(=O)CCC(=O)CCCC(=O)CC.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate?
The InChIKey is WTIBWIUOYGWGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-17(21)11-8-12-18(22)13-14-19(23)24-20(5,7-2)15-9-10-16(3)4/h7,10H,2,6,8-9,11-15H2,1,3-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate?
3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate has a molecular weight of 336.47 g/mol, XLogP of 4.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate is sourced from PubChem (CID 87885017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).