(Z)-1-chloropentacos-16-en-3-one

C25H47ClO — CID 162712776

IUPAC(Z)-1-chloropentacos-16-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)CCCl
InChIInChI=1S/C25H47ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24-26/h9-10H,2-8,11-24H2,1H3/b10-9-
InChIKeyKEWIJQQXURBJET-KTKRTIGZSA-N
MW399.10 g/mol
LogP9.17
Rot. Bonds22

About (Z)-1-chloropentacos-16-en-3-one

(Z)-1-chloropentacos-16-en-3-one (PubChem CID 162712776) has the molecular formula C25H47ClO and a molecular weight of 399.10 g/mol. Its IUPAC name is (Z)-1-chloropentacos-16-en-3-one.

Molecular Properties

Compound Name(Z)-1-chloropentacos-16-en-3-one
PubChem CID162712776
Molecular FormulaC25H47ClO
Molecular Weight399.10 g/mol
Exact Mass398.33
IUPAC Name(Z)-1-chloropentacos-16-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)CCCl
InChIInChI=1S/C25H47ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24-26/h9-10H,2-8,11-24H2,1H3/b10-9-
InChIKeyKEWIJQQXURBJET-KTKRTIGZSA-N
XLogP9.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.10
LogP ≤ 59.17
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
1-chlorononan-3-one
CID 11062938
1-chloropentadecan-3-one
CID 162712829
(E)-nonadec-12-en-9-one
CID 15584258
hexacosa-17,20-dien-9-one
CID 163047379
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
tritriaconta-12,14-dien-5-one
CID 162922965
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
1-chloropentacosan-7-one
CID 162712808
1-chlorodecan-4-one
CID 65439314
12-chlorododecan-6-one
CID 162712835

Frequently Asked Questions

What is the IUPAC name of (Z)-1-chloropentacos-16-en-3-one?
The IUPAC name of (Z)-1-chloropentacos-16-en-3-one (CID 162712776) is (Z)-1-chloropentacos-16-en-3-one.
What is the SMILES notation for (Z)-1-chloropentacos-16-en-3-one?
The canonical SMILES for (Z)-1-chloropentacos-16-en-3-one is CCCCCCCC/C=C\CCCCCCCCCCCCC(=O)CCCl.
What is the InChIKey of (Z)-1-chloropentacos-16-en-3-one?
The InChIKey is KEWIJQQXURBJET-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H47ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24-26/h9-10H,2-8,11-24H2,1H3/b10-9-.
What are the key properties of (Z)-1-chloropentacos-16-en-3-one?
(Z)-1-chloropentacos-16-en-3-one has a molecular weight of 399.10 g/mol, XLogP of 9.17, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloropentacos-16-en-3-one is sourced from PubChem (CID 162712776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).