1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate

C24H31ClO4 — CID 91717152

IUPAC1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCc1ccc2ccccc2c1)OCCCCCCCCCl
InChIInChI=1S/C24H31ClO4/c25-16-7-3-1-2-4-8-17-28-23(26)12-9-13-24(27)29-19-20-14-15-21-10-5-6-11-22(21)18-20/h5-6,10-11,14-15,18H,1-4,7-9,12-13,16-17,19H2
InChIKeyOOXSBHDRRSJWKD-UHFFFAOYSA-N
MW418.96 g/mol
LogP6.18
Rot. Bonds14

About 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate

1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate (PubChem CID 91717152) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
PubChem CID91717152
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCc1ccc2ccccc2c1)OCCCCCCCCCl
InChIInChI=1S/C24H31ClO4/c25-16-7-3-1-2-4-8-17-28-23(26)12-9-13-24(27)29-19-20-14-15-21-10-5-6-11-22(21)18-20/h5-6,10-11,14-15,18H,1-4,7-9,12-13,16-17,19H2
InChIKeyOOXSBHDRRSJWKD-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 56.18
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

5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718745
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334
5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717214
naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate
CID 139185470
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908
1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91717224
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate (CID 91717152) is 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate is O=C(CCCC(=O)OCc1ccc2ccccc2c1)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate?
The InChIKey is OOXSBHDRRSJWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO4/c25-16-7-3-1-2-4-8-17-28-23(26)12-9-13-24(27)29-19-20-14-15-21-10-5-6-11-22(21)18-20/h5-6,10-11,14-15,18H,1-4,7-9,12-13,16-17,19H2.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate has a molecular weight of 418.96 g/mol, XLogP of 6.18, 14 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-(naphthalen-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91717152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).