3,7,10-trimethylundeca-2,4,9-trienoic acid

C14H22O2 — CID 54072239

IUPAC3,7,10-trimethylundeca-2,4,9-trienoic acid
SMILESCC(C)=CCC(C)CC=CC(C)=CC(=O)O
InChIInChI=1S/C14H22O2/c1-11(2)8-9-12(3)6-5-7-13(4)10-14(15)16/h5,7-8,10,12H,6,9H2,1-4H3,(H,15,16)
InChIKeyMHGFOHHMOXSZFK-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.96
Rot. Bonds6

About 3,7,10-trimethylundeca-2,4,9-trienoic acid

3,7,10-trimethylundeca-2,4,9-trienoic acid (PubChem CID 54072239) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,7,10-trimethylundeca-2,4,9-trienoic acid.

Molecular Properties

Compound Name3,7,10-trimethylundeca-2,4,9-trienoic acid
PubChem CID54072239
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,7,10-trimethylundeca-2,4,9-trienoic acid
SMILESCC(C)=CCC(C)CC=CC(C)=CC(=O)O
InChIInChI=1S/C14H22O2/c1-11(2)8-9-12(3)6-5-7-13(4)10-14(15)16/h5,7-8,10,12H,6,9H2,1-4H3,(H,15,16)
InChIKeyMHGFOHHMOXSZFK-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.96
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'}

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Related Compounds

(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 21437578
7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 54310202
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
(2Z,4E,7R)-3,7,11-trimethyldodeca-2,4,10-triene
CID 15276139
(2Z,4Z,7S)-3,7,11-trimethyldodeca-2,4,10-triene
CID 98562862
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
(2E,4E)-3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 21437686

Frequently Asked Questions

What is the IUPAC name of 3,7,10-trimethylundeca-2,4,9-trienoic acid?
The IUPAC name of 3,7,10-trimethylundeca-2,4,9-trienoic acid (CID 54072239) is 3,7,10-trimethylundeca-2,4,9-trienoic acid.
What is the SMILES notation for 3,7,10-trimethylundeca-2,4,9-trienoic acid?
The canonical SMILES for 3,7,10-trimethylundeca-2,4,9-trienoic acid is CC(C)=CCC(C)CC=CC(C)=CC(=O)O.
What is the InChIKey of 3,7,10-trimethylundeca-2,4,9-trienoic acid?
The InChIKey is MHGFOHHMOXSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)8-9-12(3)6-5-7-13(4)10-14(15)16/h5,7-8,10,12H,6,9H2,1-4H3,(H,15,16).
What are the key properties of 3,7,10-trimethylundeca-2,4,9-trienoic acid?
3,7,10-trimethylundeca-2,4,9-trienoic acid has a molecular weight of 222.33 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,10-trimethylundeca-2,4,9-trienoic acid is sourced from PubChem (CID 54072239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).