1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate

C20H37ClO4 — CID 91706307

IUPAC1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
SMILESCCCC(CCC)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C20H37ClO4/c1-3-12-18(13-4-2)25-20(23)15-11-14-19(22)24-17-10-8-6-5-7-9-16-21/h18H,3-17H2,1-2H3
InChIKeyVCAOIPKVKONHQD-UHFFFAOYSA-N
MW376.97 g/mol
LogP5.79
Rot. Bonds17

About 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate

1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate (PubChem CID 91706307) has the molecular formula C20H37ClO4 and a molecular weight of 376.97 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
PubChem CID91706307
Molecular FormulaC20H37ClO4
Molecular Weight376.97 g/mol
Exact Mass376.24
IUPAC Name1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
SMILESCCCC(CCC)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C20H37ClO4/c1-3-12-18(13-4-2)25-20(23)15-11-14-19(22)24-17-10-8-6-5-7-9-16-21/h18H,3-17H2,1-2H3
InChIKeyVCAOIPKVKONHQD-UHFFFAOYSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate 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

5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate (CID 91706307) is 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate is CCCC(CCC)OC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate?
The InChIKey is VCAOIPKVKONHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClO4/c1-3-12-18(13-4-2)25-20(23)15-11-14-19(22)24-17-10-8-6-5-7-9-16-21/h18H,3-17H2,1-2H3.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate?
1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate has a molecular weight of 376.97 g/mol, XLogP of 5.79, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate is sourced from PubChem (CID 91706307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).