1-O-butyl 7-O-nonyl heptanedioate

C20H38O4 — CID 91732654

IUPAC1-O-butyl 7-O-nonyl heptanedioate
SMILESCCCCCCCCCOC(=O)CCCCCC(=O)OCCCC
InChIInChI=1S/C20H38O4/c1-3-5-7-8-9-10-14-18-24-20(22)16-13-11-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3
InChIKeyAQCCTVGSSYESCT-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.57
Rot. Bonds17

About 1-O-butyl 7-O-nonyl heptanedioate

1-O-butyl 7-O-nonyl heptanedioate (PubChem CID 91732654) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-butyl 7-O-nonyl heptanedioate.

Molecular Properties

Compound Name1-O-butyl 7-O-nonyl heptanedioate
PubChem CID91732654
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-butyl 7-O-nonyl heptanedioate
SMILESCCCCCCCCCOC(=O)CCCCCC(=O)OCCCC
InChIInChI=1S/C20H38O4/c1-3-5-7-8-9-10-14-18-24-20(22)16-13-11-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3
InChIKeyAQCCTVGSSYESCT-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 7-O-nonyl heptanedioate 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

1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 7-O-nonyl heptanedioate?
The IUPAC name of 1-O-butyl 7-O-nonyl heptanedioate (CID 91732654) is 1-O-butyl 7-O-nonyl heptanedioate.
What is the SMILES notation for 1-O-butyl 7-O-nonyl heptanedioate?
The canonical SMILES for 1-O-butyl 7-O-nonyl heptanedioate is CCCCCCCCCOC(=O)CCCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 7-O-nonyl heptanedioate?
The InChIKey is AQCCTVGSSYESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-7-8-9-10-14-18-24-20(22)16-13-11-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3.
What are the key properties of 1-O-butyl 7-O-nonyl heptanedioate?
1-O-butyl 7-O-nonyl heptanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 7-O-nonyl heptanedioate is sourced from PubChem (CID 91732654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).