1-chloropentadecan-3-one

C15H29ClO — CID 162712829

IUPAC1-chloropentadecan-3-one
SMILESCCCCCCCCCCCCC(=O)CCCl
InChIInChI=1S/C15H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16/h2-14H2,1H3
InChIKeyCPUQBJONIFEDCJ-UHFFFAOYSA-N
MW260.85 g/mol
LogP5.50
Rot. Bonds13

About 1-chloropentadecan-3-one

1-chloropentadecan-3-one (PubChem CID 162712829) has the molecular formula C15H29ClO and a molecular weight of 260.85 g/mol. Its IUPAC name is 1-chloropentadecan-3-one.

Molecular Properties

Compound Name1-chloropentadecan-3-one
PubChem CID162712829
Molecular FormulaC15H29ClO
Molecular Weight260.85 g/mol
Exact Mass260.19
IUPAC Name1-chloropentadecan-3-one
SMILESCCCCCCCCCCCCC(=O)CCCl
InChIInChI=1S/C15H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16/h2-14H2,1H3
InChIKeyCPUQBJONIFEDCJ-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.85
LogP ≤ 55.50
H-Bond Donors ≤ 50
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-chlorononan-3-one
CID 11062938
1-chloropentacosan-7-one
CID 162712808
12-chlorododecan-6-one
CID 162712835
1-chlorodecan-4-one
CID 65439314
(Z)-1-chloropentacos-16-en-3-one
CID 162712776
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of 1-chloropentadecan-3-one?
The IUPAC name of 1-chloropentadecan-3-one (CID 162712829) is 1-chloropentadecan-3-one.
What is the SMILES notation for 1-chloropentadecan-3-one?
The canonical SMILES for 1-chloropentadecan-3-one is CCCCCCCCCCCCC(=O)CCCl.
What is the InChIKey of 1-chloropentadecan-3-one?
The InChIKey is CPUQBJONIFEDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16/h2-14H2,1H3.
What are the key properties of 1-chloropentadecan-3-one?
1-chloropentadecan-3-one has a molecular weight of 260.85 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentadecan-3-one is sourced from PubChem (CID 162712829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).