(2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid

C18H28O2 — CID 46230597

IUPAC(2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C/C=C/C(=O)O
InChIInChI=1S/C18H28O2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(19)20/h6,9-10,13-14H,5,7-8,11-12H2,1-4H3,(H,19,20)/b14-6+,16-10+,17-13+
InChIKeyZJRFQMPVXYRRLE-FMIBOSOXSA-N
MW276.42 g/mol
LogP5.44
Rot. Bonds9

About (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid

(2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid (PubChem CID 46230597) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid.

Molecular Properties

Compound Name(2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid
PubChem CID46230597
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C/C=C/C(=O)O
InChIInChI=1S/C18H28O2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(19)20/h6,9-10,13-14H,5,7-8,11-12H2,1-4H3,(H,19,20)/b14-6+,16-10+,17-13+
InChIKeyZJRFQMPVXYRRLE-FMIBOSOXSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Crocetin
CID 5281232
Norbixin
CID 5281249
Geranic acid
CID 5275520
trans-2-Octenoic acid
CID 5282714
Hexadecenoic Acid
CID 5282743
3,7-Dimethylocta-2,6-dienoic acid
CID 9989
2-Heptenoic acid
CID 5282709
2-Hexenoic acid, (2E)-
CID 5282707
trans-2-Decenoic acid
CID 5282724
Octadecenoic Acid
CID 5282750
2-Hexenoic acid
CID 14486
2-Decenoic acid
CID 94282

Frequently Asked Questions

What is the IUPAC name of (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid?
The IUPAC name of (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid (CID 46230597) is (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid.
What is the SMILES notation for (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid?
The canonical SMILES for (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C/C=C/C(=O)O.
What is the InChIKey of (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid?
The InChIKey is ZJRFQMPVXYRRLE-FMIBOSOXSA-N. The full InChI is InChI=1S/C18H28O2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(19)20/h6,9-10,13-14H,5,7-8,11-12H2,1-4H3,(H,19,20)/b14-6+,16-10+,17-13+.
What are the key properties of (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid?
(2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid has a molecular weight of 276.42 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,9E)-6,10,14-trimethylpentadeca-2,5,9,13-tetraenoic acid is sourced from PubChem (CID 46230597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).