(E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid

C18H30O2 — CID 140565171

IUPAC(E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid
SMILESCC1CCCC1=CC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-16-12-11-14-17(16)13-9-7-5-3-2-4-6-8-10-15-18(19)20/h5,7,13,16H,2-4,6,8-12,14-15H2,1H3,(H,19,20)/b7-5+,17-13?
InChIKeyKMKWHVWEFPBVRN-ULWMGPJPSA-N
MW278.44 g/mol
LogP5.49
Rot. Bonds10

About (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid

(E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid (PubChem CID 140565171) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid.

Molecular Properties

Compound Name(E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid
PubChem CID140565171
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid
SMILESCC1CCCC1=CC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-16-12-11-14-17(16)13-9-7-5-3-2-4-6-8-10-15-18(19)20/h5,7,13,16H,2-4,6,8-12,14-15H2,1H3,(H,19,20)/b7-5+,17-13?
InChIKeyKMKWHVWEFPBVRN-ULWMGPJPSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
(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
(14E,17E)-28-hydroxyoctacosa-14,17-dienoic acid
CID 18981442
octacosa-20,23,26-trienoic acid
CID 169277364
(9Z,12Z,15Z)-18-hydroxyoctadeca-9,12,15-trienoic acid
CID 87227113
henicosa-13,16,19-trienoic acid
CID 169277363
(11E,14E)-22-hydroxydocosa-11,14-dienoic acid
CID 18981383
nonacosa-21,24,27-trienoic acid
CID 169276996
tetradeca-5,8-dienedioic acid
CID 54091580

Frequently Asked Questions

What is the IUPAC name of (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid?
The IUPAC name of (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid (CID 140565171) is (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid.
What is the SMILES notation for (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid?
The canonical SMILES for (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid is CC1CCCC1=CC/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid?
The InChIKey is KMKWHVWEFPBVRN-ULWMGPJPSA-N. The full InChI is InChI=1S/C18H30O2/c1-16-12-11-14-17(16)13-9-7-5-3-2-4-6-8-10-15-18(19)20/h5,7,13,16H,2-4,6,8-12,14-15H2,1H3,(H,19,20)/b7-5+,17-13?.
What are the key properties of (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid?
(E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-(2-methylcyclopentylidene)dodec-9-enoic acid is sourced from PubChem (CID 140565171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).