9-chlorooctadecan-8-one

C18H35ClO — CID 54543005

IUPAC9-chlorooctadecan-8-one
SMILESCCCCCCCCCC(Cl)C(=O)CCCCCCC
InChIInChI=1S/C18H35ClO/c1-3-5-7-9-10-12-13-15-17(19)18(20)16-14-11-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyZEOLCANKDUKCDT-UHFFFAOYSA-N
MW302.93 g/mol
LogP6.66
Rot. Bonds15

About 9-chlorooctadecan-8-one

9-chlorooctadecan-8-one (PubChem CID 54543005) has the molecular formula C18H35ClO and a molecular weight of 302.93 g/mol. Its IUPAC name is 9-chlorooctadecan-8-one.

Molecular Properties

Compound Name9-chlorooctadecan-8-one
PubChem CID54543005
Molecular FormulaC18H35ClO
Molecular Weight302.93 g/mol
Exact Mass302.24
IUPAC Name9-chlorooctadecan-8-one
SMILESCCCCCCCCCC(Cl)C(=O)CCCCCCC
InChIInChI=1S/C18H35ClO/c1-3-5-7-9-10-12-13-15-17(19)18(20)16-14-11-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyZEOLCANKDUKCDT-UHFFFAOYSA-N
XLogP6.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.93
LogP ≤ 56.66
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

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CID 54284022
2-chloroheptadecan-3-one
CID 88651520
2-chlorooctadecanoyl chloride
CID 20512617
13-pentadecylheptacosane-12,14-dione
CID 141100144
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(11S)-11-hydroxyicosan-10-one
CID 98053519
2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678

Frequently Asked Questions

What is the IUPAC name of 9-chlorooctadecan-8-one?
The IUPAC name of 9-chlorooctadecan-8-one (CID 54543005) is 9-chlorooctadecan-8-one.
What is the SMILES notation for 9-chlorooctadecan-8-one?
The canonical SMILES for 9-chlorooctadecan-8-one is CCCCCCCCCC(Cl)C(=O)CCCCCCC.
What is the InChIKey of 9-chlorooctadecan-8-one?
The InChIKey is ZEOLCANKDUKCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO/c1-3-5-7-9-10-12-13-15-17(19)18(20)16-14-11-8-6-4-2/h17H,3-16H2,1-2H3.
What are the key properties of 9-chlorooctadecan-8-one?
9-chlorooctadecan-8-one has a molecular weight of 302.93 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chlorooctadecan-8-one is sourced from PubChem (CID 54543005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).