1-O-(6-chlorohexyl) 4-O-phenyl butanedioate

C16H21ClO4 — CID 91701908

IUPAC1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1)OCCCCCCCl
InChIInChI=1S/C16H21ClO4/c17-12-6-1-2-7-13-20-15(18)10-11-16(19)21-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeySHAHIVFCWMQQOK-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.71
Rot. Bonds10

About 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate

1-O-(6-chlorohexyl) 4-O-phenyl butanedioate (PubChem CID 91701908) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate.

Molecular Properties

Compound Name1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
PubChem CID91701908
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1)OCCCCCCCl
InChIInChI=1S/C16H21ClO4/c17-12-6-1-2-7-13-20-15(18)10-11-16(19)21-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeySHAHIVFCWMQQOK-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.71
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718745
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
phenyl 5-phenoxypentanoate
CID 54534861
1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91707441
bis(4-chlorobutyl) butanedioate
CID 87755662
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
diphenyl nonanedioate
CID 18428919
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
CID 170185282
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709

Frequently Asked Questions

What is the IUPAC name of 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate?
The IUPAC name of 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate (CID 91701908) is 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate.
What is the SMILES notation for 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate?
The canonical SMILES for 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate is O=C(CCC(=O)Oc1ccccc1)OCCCCCCCl.
What is the InChIKey of 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate?
The InChIKey is SHAHIVFCWMQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c17-12-6-1-2-7-13-20-15(18)10-11-16(19)21-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2.
What are the key properties of 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate?
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate has a molecular weight of 312.79 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(6-chlorohexyl) 4-O-phenyl butanedioate is sourced from PubChem (CID 91701908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).