(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid

C20H30O2 — CID 170653107

IUPAC(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C([11CH3])=C/C(=O)O
InChIInChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+/i5-1
InChIKeyUUBHZHZSIKRVIV-FTZCBNFSSA-N
MW301.46 g/mol
LogP5.99
Rot. Bonds9

About (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid

(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid (PubChem CID 170653107) has the molecular formula C20H30O2 and a molecular weight of 301.46 g/mol. Its IUPAC name is (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
PubChem CID170653107
Molecular FormulaC20H30O2
Molecular Weight301.46 g/mol
Exact Mass301.24
IUPAC Name(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C([11CH3])=C/C(=O)O
InChIInChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+/i5-1
InChIKeyUUBHZHZSIKRVIV-FTZCBNFSSA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.99
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid with MolForge

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Related Compounds

(10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 162342692
(2E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 173398682
carbonic acid;3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaene
CID 173093653
methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate
CID 22168238
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
(3E,5Z,7Z,9E)-6,10,14-trimethylpentadeca-3,5,7,9,13-pentaen-2-one
CID 134820096
2,6,10,14,18,23,27,31,35-nonamethylhexatriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30,34-pentadecaene
CID 123174328
(6E,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CID 21145326
(3E,5E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,5,7,11,15-hexaene
CID 58792498
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,26-dodecaenoic acid
CID 50986066

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid?
The IUPAC name of (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid (CID 170653107) is (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid.
What is the SMILES notation for (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid?
The canonical SMILES for (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C([11CH3])=C/C(=O)O.
What is the InChIKey of (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid?
The InChIKey is UUBHZHZSIKRVIV-FTZCBNFSSA-N. The full InChI is InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+/i5-1.
What are the key properties of (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid?
(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid has a molecular weight of 301.46 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid is sourced from PubChem (CID 170653107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).