18-chlorooctadec-9-enoic acid

C18H33ClO2 — CID 54535239

IUPAC18-chlorooctadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCCl
InChIInChI=1S/C18H33ClO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2H,3-17H2,(H,20,21)
InChIKeyYZHVHRDAXLLUNA-UHFFFAOYSA-N
MW316.91 g/mol
LogP6.33
Rot. Bonds16

About 18-chlorooctadec-9-enoic acid

18-chlorooctadec-9-enoic acid (PubChem CID 54535239) has the molecular formula C18H33ClO2 and a molecular weight of 316.91 g/mol. Its IUPAC name is 18-chlorooctadec-9-enoic acid.

Molecular Properties

Compound Name18-chlorooctadec-9-enoic acid
PubChem CID54535239
Molecular FormulaC18H33ClO2
Molecular Weight316.91 g/mol
Exact Mass316.22
IUPAC Name18-chlorooctadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCCl
InChIInChI=1S/C18H33ClO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2H,3-17H2,(H,20,21)
InChIKeyYZHVHRDAXLLUNA-UHFFFAOYSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.91
LogP ≤ 56.33
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-12-chlorododec-9-enoic acid
CID 134246841
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(E)-11-chloroundec-9-enoic acid
CID 134246833
(Z)-dodec-5-enedioic acid
CID 86751837
7-chloroheptanoic acid
CID 13188
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
CID 12073778
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017

Frequently Asked Questions

What is the IUPAC name of 18-chlorooctadec-9-enoic acid?
The IUPAC name of 18-chlorooctadec-9-enoic acid (CID 54535239) is 18-chlorooctadec-9-enoic acid.
What is the SMILES notation for 18-chlorooctadec-9-enoic acid?
The canonical SMILES for 18-chlorooctadec-9-enoic acid is O=C(O)CCCCCCCC=CCCCCCCCCCl.
What is the InChIKey of 18-chlorooctadec-9-enoic acid?
The InChIKey is YZHVHRDAXLLUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2H,3-17H2,(H,20,21).
What are the key properties of 18-chlorooctadec-9-enoic acid?
18-chlorooctadec-9-enoic acid has a molecular weight of 316.91 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chlorooctadec-9-enoic acid is sourced from PubChem (CID 54535239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).