1-chloropentane;decanoic acid

C15H31ClO2 — CID 174719935

IUPAC1-chloropentane;decanoic acid
SMILESCCCCCCCCCC(=O)O.CCCCCCl
InChIInChI=1S/C10H20O2.C5H11Cl/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6/h2-9H2,1H3,(H,11,12);2-5H2,1H3
InChIKeyKXVCGGQEEMBLME-UHFFFAOYSA-N
MW278.86 g/mol
LogP5.63
Rot. Bonds11

About 1-chloropentane;decanoic acid

1-chloropentane;decanoic acid (PubChem CID 174719935) has the molecular formula C15H31ClO2 and a molecular weight of 278.86 g/mol. Its IUPAC name is 1-chloropentane;decanoic acid.

Molecular Properties

Compound Name1-chloropentane;decanoic acid
PubChem CID174719935
Molecular FormulaC15H31ClO2
Molecular Weight278.86 g/mol
Exact Mass278.20
IUPAC Name1-chloropentane;decanoic acid
SMILESCCCCCCCCCC(=O)O.CCCCCCl
InChIInChI=1S/C10H20O2.C5H11Cl/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6/h2-9H2,1H3,(H,11,12);2-5H2,1H3
InChIKeyKXVCGGQEEMBLME-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-chloropentane;tetracosanoic acid
CID 174847534
decanoic acid;dichloromethane
CID 158392247
CID 87141410
CID 87141410
chloromethane;11-chloroundecanoic acid
CID 162366476
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;decanoic acid?
The IUPAC name of 1-chloropentane;decanoic acid (CID 174719935) is 1-chloropentane;decanoic acid.
What is the SMILES notation for 1-chloropentane;decanoic acid?
The canonical SMILES for 1-chloropentane;decanoic acid is CCCCCCCCCC(=O)O.CCCCCCl.
What is the InChIKey of 1-chloropentane;decanoic acid?
The InChIKey is KXVCGGQEEMBLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C5H11Cl/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6/h2-9H2,1H3,(H,11,12);2-5H2,1H3.
What are the key properties of 1-chloropentane;decanoic acid?
1-chloropentane;decanoic acid has a molecular weight of 278.86 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;decanoic acid is sourced from PubChem (CID 174719935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).