(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid

C19H32O2 — CID 87447749

IUPAC(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
SMILESCCCCC/C=C\C=C\C=C\CCCCCC(C)C(=O)O
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h7-12,18H,3-6,13-17H2,1-2H3,(H,20,21)/b8-7-,10-9+,12-11+
InChIKeyCDYDVCFBENECSQ-SBFVWFCSSA-N
MW292.46 g/mol
LogP5.91
Rot. Bonds13

About (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid

(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid (PubChem CID 87447749) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid.

Molecular Properties

Compound Name(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
PubChem CID87447749
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
SMILESCCCCC/C=C\C=C\C=C\CCCCCC(C)C(=O)O
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h7-12,18H,3-6,13-17H2,1-2H3,(H,20,21)/b8-7-,10-9+,12-11+
InChIKeyCDYDVCFBENECSQ-SBFVWFCSSA-N
XLogP5.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
heptane;2-methylheptadecanoic acid
CID 175511035
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
2-methyloctanoic acid chloride
CID 86745562
methanol;2-methylheptanoic acid
CID 174821979
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
2,9,10-trimethyloctadecanoic acid
CID 14298664
2,11-dimethylhexadecanoic acid
CID 22251936
2-propylhexacosa-6,8,10,12,18-pentaenoic acid
CID 123541136
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242906
(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242859

Frequently Asked Questions

What is the IUPAC name of (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid?
The IUPAC name of (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid (CID 87447749) is (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid.
What is the SMILES notation for (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid?
The canonical SMILES for (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid is CCCCC/C=C\C=C\C=C\CCCCCC(C)C(=O)O.
What is the InChIKey of (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid?
The InChIKey is CDYDVCFBENECSQ-SBFVWFCSSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h7-12,18H,3-6,13-17H2,1-2H3,(H,20,21)/b8-7-,10-9+,12-11+.
What are the key properties of (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid?
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid has a molecular weight of 292.46 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid is sourced from PubChem (CID 87447749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).