3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid

C15H22O3 — CID 54551052

IUPAC3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid
SMILESC=C(C)C(=O)CCC(C)=CCCC(C)=CC(=O)O
InChIInChI=1S/C15H22O3/c1-11(2)14(16)9-8-12(3)6-5-7-13(4)10-15(17)18/h6,10H,1,5,7-9H2,2-4H3,(H,17,18)
InChIKeyZJYFKXWFORTUOC-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.67
Rot. Bonds8

About 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid

3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid (PubChem CID 54551052) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid.

Molecular Properties

Compound Name3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid
PubChem CID54551052
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid
SMILESC=C(C)C(=O)CCC(C)=CCCC(C)=CC(=O)O
InChIInChI=1S/C15H22O3/c1-11(2)14(16)9-8-12(3)6-5-7-13(4)10-15(17)18/h6,10H,1,5,7-9H2,2-4H3,(H,17,18)
InChIKeyZJYFKXWFORTUOC-UHFFFAOYSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
3,7,11-trimethyl-10-oxododeca-2,6,11-trienal
CID 56612605
(2E,6E,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenoic acid
CID 172767387
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
CID 160780461
(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid
CID 163184467
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764
(2Z,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 156580639
4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid
CID 73412483

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid?
The IUPAC name of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid (CID 54551052) is 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid.
What is the SMILES notation for 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid?
The canonical SMILES for 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid is C=C(C)C(=O)CCC(C)=CCCC(C)=CC(=O)O.
What is the InChIKey of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid?
The InChIKey is ZJYFKXWFORTUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)14(16)9-8-12(3)6-5-7-13(4)10-15(17)18/h6,10H,1,5,7-9H2,2-4H3,(H,17,18).
What are the key properties of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid?
3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid is sourced from PubChem (CID 54551052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).