10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride

C36H70Cl2O — CID 87233514

IUPAC10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride
SMILESCCCCCCCCCC(CCCCCCCCCl)C(CCCCCCCCC)CCCCCCCC(=O)Cl
InChIInChI=1S/C36H70Cl2O/c1-3-5-7-9-11-16-22-28-34(30-24-18-13-14-21-27-33-37)35(29-23-17-12-10-8-6-4-2)31-25-19-15-20-26-32-36(38)39/h34-35H,3-33H2,1-2H3
InChIKeyCSLNJWDCACFYQC-UHFFFAOYSA-N
MW589.86 g/mol
LogP13.97
Rot. Bonds33

About 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride

10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride (PubChem CID 87233514) has the molecular formula C36H70Cl2O and a molecular weight of 589.86 g/mol. Its IUPAC name is 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride.

Molecular Properties

Compound Name10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride
PubChem CID87233514
Molecular FormulaC36H70Cl2O
Molecular Weight589.86 g/mol
Exact Mass588.48
IUPAC Name10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride
SMILESCCCCCCCCCC(CCCCCCCCCl)C(CCCCCCCCC)CCCCCCCC(=O)Cl
InChIInChI=1S/C36H70Cl2O/c1-3-5-7-9-11-16-22-28-34(30-24-18-13-14-21-27-33-37)35(29-23-17-12-10-8-6-4-2)31-25-19-15-20-26-32-36(38)39/h34-35H,3-33H2,1-2H3
InChIKeyCSLNJWDCACFYQC-UHFFFAOYSA-N
XLogP13.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.86
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonadecanoyl chloride
CID 4250939
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
12-chlorododecan-6-one
CID 162712835
1-chloropentacosan-7-one
CID 162712808
cyclohexane;octanoyl chloride
CID 175478267
1-chloropentane;16-methylheptadecanoic acid
CID 87377913
2,3-diethylheptadecanedioyl dichloride
CID 87116823
dimethylphosphorylmethane;nonanoyl chloride
CID 91004797
1-chloropentane;tetracosanoic acid
CID 174847534
1-chloropentane;decanoic acid
CID 174719935
benzene;hexanoyl chloride
CID 174698331
2-(6-chlorohexyl)icosanoic acid
CID 175197991

Frequently Asked Questions

What is the IUPAC name of 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride?
The IUPAC name of 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride (CID 87233514) is 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride.
What is the SMILES notation for 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride?
The canonical SMILES for 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride is CCCCCCCCCC(CCCCCCCCCl)C(CCCCCCCCC)CCCCCCCC(=O)Cl.
What is the InChIKey of 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride?
The InChIKey is CSLNJWDCACFYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70Cl2O/c1-3-5-7-9-11-16-22-28-34(30-24-18-13-14-21-27-33-37)35(29-23-17-12-10-8-6-4-2)31-25-19-15-20-26-32-36(38)39/h34-35H,3-33H2,1-2H3.
What are the key properties of 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride?
10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride has a molecular weight of 589.86 g/mol, XLogP of 13.97, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride is sourced from PubChem (CID 87233514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).