2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid

C24H37NO3 — CID 66695456

IUPAC2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)n1cccc1CC(=O)O
InChIInChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)25-20-17-18-22(25)21-24(27)28/h6-7,9-10,17-18,20H,2-5,8,11-16,19,21H2,1H3,(H,27,28)/b7-6+,10-9+
InChIKeyVHCPVMVSMMWTJV-AVQMFFATSA-N
MW387.56 g/mol
LogP6.57
Rot. Bonds16

About 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid

2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid (PubChem CID 66695456) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid
PubChem CID66695456
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)n1cccc1CC(=O)O
InChIInChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)25-20-17-18-22(25)21-24(27)28/h6-7,9-10,17-18,20H,2-5,8,11-16,19,21H2,1H3,(H,27,28)/b7-6+,10-9+
InChIKeyVHCPVMVSMMWTJV-AVQMFFATSA-N
XLogP6.57
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

cobalt;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87070026
octacosa-10,13,16-trienoic acid
CID 169277248
heptacosa-14,17-dienoic acid
CID 169276989
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid (CID 66695456) is 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid is CCCCC/C=C/C/C=C/CCCCCCCC(=O)n1cccc1CC(=O)O.
What is the InChIKey of 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid?
The InChIKey is VHCPVMVSMMWTJV-AVQMFFATSA-N. The full InChI is InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)25-20-17-18-22(25)21-24(27)28/h6-7,9-10,17-18,20H,2-5,8,11-16,19,21H2,1H3,(H,27,28)/b7-6+,10-9+.
What are the key properties of 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid?
2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid has a molecular weight of 387.56 g/mol, XLogP of 6.57, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 66695456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).