4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate

C18H34O4 — CID 91701849

IUPAC4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C18H34O4/c1-5-6-7-8-9-10-11-14-21-17(19)12-13-18(20)22-16(4)15(2)3/h15-16H,5-14H2,1-4H3
InChIKeyIQJCUNKXFRKZSA-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds13

About 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate

4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate (PubChem CID 91701849) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
PubChem CID91701849
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C18H34O4/c1-5-6-7-8-9-10-11-14-21-17(19)12-13-18(20)22-16(4)15(2)3/h15-16H,5-14H2,1-4H3
InChIKeyIQJCUNKXFRKZSA-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(3-methylbutan-2-yl) 1-O-nonyl 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

4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
CID 91701628
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467
7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate (CID 91701849) is 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate is CCCCCCCCCOC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate?
The InChIKey is IQJCUNKXFRKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-6-7-8-9-10-11-14-21-17(19)12-13-18(20)22-16(4)15(2)3/h15-16H,5-14H2,1-4H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate is sourced from PubChem (CID 91701849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).