1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate

C17H30O5 — CID 91713593

IUPAC1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C17H30O5/c1-4-5-6-7-10-13-21-16(19)11-8-9-12-17(20)22-15(3)14(2)18/h15H,4-13H2,1-3H3
InChIKeyAWMCHQPZEOUGAF-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.58
Rot. Bonds13

About 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate

1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate (PubChem CID 91713593) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate.

Molecular Properties

Compound Name1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate
PubChem CID91713593
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C17H30O5/c1-4-5-6-7-10-13-21-16(19)11-8-9-12-17(20)22-15(3)14(2)18/h15H,4-13H2,1-3H3
InChIKeyAWMCHQPZEOUGAF-UHFFFAOYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate 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

Sodium Stearoyl Lactylate
CID 23671849
Diisooctyl Adipate
CID 61022
Diisopropyl Sebacate
CID 24096
Sodium Lauroyl Lactylate
CID 23674328
Sodium Behenoyl Lactylate
CID 71587094
Ethyl 2-oxohexanoate
CID 10236026
Ethyl 2,4-dioxoheptanoate
CID 3006750
1-Ethoxy-2-heptanone
CID 39913
methyl (2R)-2-acetyloxytetracosanoate
CID 44575770
Ethyl 2-oxoheptanoate
CID 11745091
Sodium 2-decanoyloxypropanoate
CID 71466453
methyl (2R)-2-acetyloxyhenicosanoate
CID 163024234

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The IUPAC name of 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate (CID 91713593) is 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate.
What is the SMILES notation for 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The canonical SMILES for 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate is CCCCCCCOC(=O)CCCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate?
The InChIKey is AWMCHQPZEOUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-4-5-6-7-10-13-21-16(19)11-8-9-12-17(20)22-15(3)14(2)18/h15H,4-13H2,1-3H3.
What are the key properties of 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate?
1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.58, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 6-O-(3-oxobutan-2-yl) hexanedioate is sourced from PubChem (CID 91713593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).