(Z)-2-(2-chloroethyl)docos-13-enoic acid

C24H45ClO2 — CID 175201489

IUPAC(Z)-2-(2-chloroethyl)docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(CCCl)C(=O)O
InChIInChI=1S/C24H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21-22-25)24(26)27/h9-10,23H,2-8,11-22H2,1H3,(H,26,27)/b10-9-
InChIKeyCITHWUNGFMIGPC-KTKRTIGZSA-N
MW401.08 g/mol
LogP8.52
Rot. Bonds21

About (Z)-2-(2-chloroethyl)docos-13-enoic acid

(Z)-2-(2-chloroethyl)docos-13-enoic acid (PubChem CID 175201489) has the molecular formula C24H45ClO2 and a molecular weight of 401.08 g/mol. Its IUPAC name is (Z)-2-(2-chloroethyl)docos-13-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-chloroethyl)docos-13-enoic acid
PubChem CID175201489
Molecular FormulaC24H45ClO2
Molecular Weight401.08 g/mol
Exact Mass400.31
IUPAC Name(Z)-2-(2-chloroethyl)docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(CCCl)C(=O)O
InChIInChI=1S/C24H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21-22-25)24(26)27/h9-10,23H,2-8,11-22H2,1H3,(H,26,27)/b10-9-
InChIKeyCITHWUNGFMIGPC-KTKRTIGZSA-N
XLogP8.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.08
LogP ≤ 58.52
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

2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-(6-chlorohexyl)icosanoic acid
CID 175197991
2-propylhexacosa-6,8,10,12,18-pentaenoic acid
CID 123541136
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-chloroethyl)docos-13-enoic acid?
The IUPAC name of (Z)-2-(2-chloroethyl)docos-13-enoic acid (CID 175201489) is (Z)-2-(2-chloroethyl)docos-13-enoic acid.
What is the SMILES notation for (Z)-2-(2-chloroethyl)docos-13-enoic acid?
The canonical SMILES for (Z)-2-(2-chloroethyl)docos-13-enoic acid is CCCCCCCC/C=C\CCCCCCCCCCC(CCCl)C(=O)O.
What is the InChIKey of (Z)-2-(2-chloroethyl)docos-13-enoic acid?
The InChIKey is CITHWUNGFMIGPC-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21-22-25)24(26)27/h9-10,23H,2-8,11-22H2,1H3,(H,26,27)/b10-9-.
What are the key properties of (Z)-2-(2-chloroethyl)docos-13-enoic acid?
(Z)-2-(2-chloroethyl)docos-13-enoic acid has a molecular weight of 401.08 g/mol, XLogP of 8.52, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-chloroethyl)docos-13-enoic acid is sourced from PubChem (CID 175201489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).