2-methyldeca-2,4,6-trienoic acid

C11H16O2 — CID 54490128

IUPAC2-methyldeca-2,4,6-trienoic acid
SMILESCCCC=CC=CC=C(C)C(=O)O
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10(2)11(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)
InChIKeyXVCMHUKQXDGZIU-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.93
Rot. Bonds5

About 2-methyldeca-2,4,6-trienoic acid

2-methyldeca-2,4,6-trienoic acid (PubChem CID 54490128) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-methyldeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-methyldeca-2,4,6-trienoic acid
PubChem CID54490128
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-methyldeca-2,4,6-trienoic acid
SMILESCCCC=CC=CC=C(C)C(=O)O
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10(2)11(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)
InChIKeyXVCMHUKQXDGZIU-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 173004598
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(3E)-nona-3,5-dien-2-one
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(3Z,5E)-3-methylnona-1,3,5-trien-2-ol
CID 142863796
2-methyl-5-octa-2,4-dienoxypent-2-enoic acid
CID 173011527
(2E,4E,6E,8E,10E,12E)-2-methyltricosa-2,4,6,8,10,12-hexaenamide
CID 169003273
2-methyl-12-oxododeca-2,4-dienoic acid
CID 123165729
2-hydroxyhenicosa-2,4,6,8-tetraenoic acid
CID 175806020
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-ethylhexadeca-2,4,6-trienoic acid
CID 175162220
bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
CID 173034398
18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid
CID 163043570

Frequently Asked Questions

What is the IUPAC name of 2-methyldeca-2,4,6-trienoic acid?
The IUPAC name of 2-methyldeca-2,4,6-trienoic acid (CID 54490128) is 2-methyldeca-2,4,6-trienoic acid.
What is the SMILES notation for 2-methyldeca-2,4,6-trienoic acid?
The canonical SMILES for 2-methyldeca-2,4,6-trienoic acid is CCCC=CC=CC=C(C)C(=O)O.
What is the InChIKey of 2-methyldeca-2,4,6-trienoic acid?
The InChIKey is XVCMHUKQXDGZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10(2)11(12)13/h5-9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-methyldeca-2,4,6-trienoic acid?
2-methyldeca-2,4,6-trienoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldeca-2,4,6-trienoic acid is sourced from PubChem (CID 54490128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).