2-chlorotetradecan-5-one

C14H27ClO — CID 174533652

IUPAC2-chlorotetradecan-5-one
SMILESCCCCCCCCCC(=O)CCC(C)Cl
InChIInChI=1S/C14H27ClO/c1-3-4-5-6-7-8-9-10-14(16)12-11-13(2)15/h13H,3-12H2,1-2H3
InChIKeyXHWBYBASFXFPQN-UHFFFAOYSA-N
MW246.82 g/mol
LogP5.10
Rot. Bonds11

About 2-chlorotetradecan-5-one

2-chlorotetradecan-5-one (PubChem CID 174533652) has the molecular formula C14H27ClO and a molecular weight of 246.82 g/mol. Its IUPAC name is 2-chlorotetradecan-5-one.

Molecular Properties

Compound Name2-chlorotetradecan-5-one
PubChem CID174533652
Molecular FormulaC14H27ClO
Molecular Weight246.82 g/mol
Exact Mass246.18
IUPAC Name2-chlorotetradecan-5-one
SMILESCCCCCCCCCC(=O)CCC(C)Cl
InChIInChI=1S/C14H27ClO/c1-3-4-5-6-7-8-9-10-14(16)12-11-13(2)15/h13H,3-12H2,1-2H3
InChIKeyXHWBYBASFXFPQN-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.82
LogP ≤ 55.10
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

2-chlorohexadecan-5-one
CID 174534085
2-methyltetradecan-5-one
CID 19931308
4-chlorohexacosan-7-one
CID 163206994
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
35-methylhexatriacontan-18-one
CID 154265958
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 2-chlorotetradecan-5-one?
The IUPAC name of 2-chlorotetradecan-5-one (CID 174533652) is 2-chlorotetradecan-5-one.
What is the SMILES notation for 2-chlorotetradecan-5-one?
The canonical SMILES for 2-chlorotetradecan-5-one is CCCCCCCCCC(=O)CCC(C)Cl.
What is the InChIKey of 2-chlorotetradecan-5-one?
The InChIKey is XHWBYBASFXFPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO/c1-3-4-5-6-7-8-9-10-14(16)12-11-13(2)15/h13H,3-12H2,1-2H3.
What are the key properties of 2-chlorotetradecan-5-one?
2-chlorotetradecan-5-one has a molecular weight of 246.82 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorotetradecan-5-one is sourced from PubChem (CID 174533652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).