(E)-12-chlorododec-9-enoic acid

C12H21ClO2 — CID 134246841

IUPAC(E)-12-chlorododec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C/CCCl
InChIInChI=1S/C12H21ClO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7H,1-4,6,8-11H2,(H,14,15)/b7-5+
InChIKeyCKDGYVMTVXBRBP-FNORWQNLSA-N
MW232.75 g/mol
LogP3.99
Rot. Bonds10

About (E)-12-chlorododec-9-enoic acid

(E)-12-chlorododec-9-enoic acid (PubChem CID 134246841) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is (E)-12-chlorododec-9-enoic acid.

Molecular Properties

Compound Name(E)-12-chlorododec-9-enoic acid
PubChem CID134246841
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name(E)-12-chlorododec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C/CCCl
InChIInChI=1S/C12H21ClO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7H,1-4,6,8-11H2,(H,14,15)/b7-5+
InChIKeyCKDGYVMTVXBRBP-FNORWQNLSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.99
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

18-chlorooctadec-9-enoic acid
CID 54535239
(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
(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
copper;(Z)-docos-13-enoic acid
CID 174615859

Frequently Asked Questions

What is the IUPAC name of (E)-12-chlorododec-9-enoic acid?
The IUPAC name of (E)-12-chlorododec-9-enoic acid (CID 134246841) is (E)-12-chlorododec-9-enoic acid.
What is the SMILES notation for (E)-12-chlorododec-9-enoic acid?
The canonical SMILES for (E)-12-chlorododec-9-enoic acid is O=C(O)CCCCCCC/C=C/CCCl.
What is the InChIKey of (E)-12-chlorododec-9-enoic acid?
The InChIKey is CKDGYVMTVXBRBP-FNORWQNLSA-N. The full InChI is InChI=1S/C12H21ClO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7H,1-4,6,8-11H2,(H,14,15)/b7-5+.
What are the key properties of (E)-12-chlorododec-9-enoic acid?
(E)-12-chlorododec-9-enoic acid has a molecular weight of 232.75 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-chlorododec-9-enoic acid is sourced from PubChem (CID 134246841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).