(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid

C25H46O2 — CID 131839736

IUPAC(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
SMILESCCCCCCCCCCCC(C)CCC/C(C)=C\CC/C(C)=C\C(=O)O
InChIInChI=1S/C25H46O2/c1-5-6-7-8-9-10-11-12-13-16-22(2)17-14-18-23(3)19-15-20-24(4)21-25(26)27/h19,21-22H,5-18,20H2,1-4H3,(H,26,27)/b23-19-,24-21-
InChIKeyBNQMYXIDUOKRHF-LGGASEKISA-N
MW378.64 g/mol
LogP8.47
Rot. Bonds18

About (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid

(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid (PubChem CID 131839736) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
PubChem CID131839736
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
SMILESCCCCCCCCCCCC(C)CCC/C(C)=C\CC/C(C)=C\C(=O)O
InChIInChI=1S/C25H46O2/c1-5-6-7-8-9-10-11-12-13-16-22(2)17-14-18-23(3)19-15-20-24(4)21-25(26)27/h19,21-22H,5-18,20H2,1-4H3,(H,26,27)/b23-19-,24-21-
InChIKeyBNQMYXIDUOKRHF-LGGASEKISA-N
XLogP8.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.47
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6,12-dimethylpentadec-5-en-2-one;ethene
CID 19847210
(2E,6E,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenoic acid
CID 172767387
(E)-6,10-dimethylpentadec-5-en-2-ol
CID 129151744
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
CID 170924185
CID 170924185
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
7,11-dimethyltridec-6-ene
CID 91025564
3,12-dimethyltridec-2-enoic acid
CID 54254777
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
17-methylpentacosan-2-one
CID 57068605

Frequently Asked Questions

What is the IUPAC name of (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid?
The IUPAC name of (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid (CID 131839736) is (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid.
What is the SMILES notation for (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid?
The canonical SMILES for (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid is CCCCCCCCCCCC(C)CCC/C(C)=C\CC/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid?
The InChIKey is BNQMYXIDUOKRHF-LGGASEKISA-N. The full InChI is InChI=1S/C25H46O2/c1-5-6-7-8-9-10-11-12-13-16-22(2)17-14-18-23(3)19-15-20-24(4)21-25(26)27/h19,21-22H,5-18,20H2,1-4H3,(H,26,27)/b23-19-,24-21-.
What are the key properties of (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid?
(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid has a molecular weight of 378.64 g/mol, XLogP of 8.47, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid is sourced from PubChem (CID 131839736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).