1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate

C22H33ClO4 — CID 91710180

IUPAC1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)OCCCCCCCCCl
InChIInChI=1S/C22H33ClO4/c23-17-8-3-1-2-4-9-18-26-21(24)15-10-16-22(25)27-19-11-14-20-12-6-5-7-13-20/h5-7,12-13H,1-4,8-11,14-19H2
InChIKeyRHZFTOHMWLVXAS-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.46
Rot. Bonds16

About 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate

1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate (PubChem CID 91710180) has the molecular formula C22H33ClO4 and a molecular weight of 396.96 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
PubChem CID91710180
Molecular FormulaC22H33ClO4
Molecular Weight396.96 g/mol
Exact Mass396.21
IUPAC Name1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)OCCCCCCCCCl
InChIInChI=1S/C22H33ClO4/c23-17-8-3-1-2-4-9-18-26-21(24)15-10-16-22(25)27-19-11-14-20-12-6-5-7-13-20/h5-7,12-13H,1-4,8-11,14-19H2
InChIKeyRHZFTOHMWLVXAS-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.46
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'}

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Related Compounds

bis(3-phenylpropyl) decanedioate
CID 91710064
bis(3-phenylpropyl) hexanedioate
CID 59854363
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
decyl 5-phenylpentanoate
CID 91723581
2-chloroethyl 3-phenylpropanoate
CID 13096483
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908
4-phenylbutyl butanoate
CID 59678642
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate (CID 91710180) is 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate is O=C(CCCC(=O)OCCCc1ccccc1)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate?
The InChIKey is RHZFTOHMWLVXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO4/c23-17-8-3-1-2-4-9-18-26-21(24)15-10-16-22(25)27-19-11-14-20-12-6-5-7-13-20/h5-7,12-13H,1-4,8-11,14-19H2.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate has a molecular weight of 396.96 g/mol, XLogP of 5.46, 16 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-(3-phenylpropyl) pentanedioate is sourced from PubChem (CID 91710180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).