(2E,8E,10E)-2-methyldodeca-2,8,10-trienal

C13H20O — CID 15331553

IUPAC(2E,8E,10E)-2-methyldodeca-2,8,10-trienal
SMILESC/C=C/C=C/CCCC/C=C(\C)C=O
InChIInChI=1S/C13H20O/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h3-6,11-12H,7-10H2,1-2H3/b4-3+,6-5+,13-11+
InChIKeyPVVBBVYBYNBGJD-NCOIUYIOSA-N
MW192.30 g/mol
LogP3.82
Rot. Bonds7

About (2E,8E,10E)-2-methyldodeca-2,8,10-trienal

(2E,8E,10E)-2-methyldodeca-2,8,10-trienal (PubChem CID 15331553) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (2E,8E,10E)-2-methyldodeca-2,8,10-trienal.

Molecular Properties

Compound Name(2E,8E,10E)-2-methyldodeca-2,8,10-trienal
PubChem CID15331553
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(2E,8E,10E)-2-methyldodeca-2,8,10-trienal
SMILESC/C=C/C=C/CCCC/C=C(\C)C=O
InChIInChI=1S/C13H20O/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h3-6,11-12H,7-10H2,1-2H3/b4-3+,6-5+,13-11+
InChIKeyPVVBBVYBYNBGJD-NCOIUYIOSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 161147257
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trideca-9,11-dienoic acid
CID 56613919
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
(2E,4E,6E)-dodeca-2,4,6-triene
CID 10975832
11-chloroundeca-2,4-diene
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(5E,7E)-nona-5,7-dienoic acid
CID 5312593
(2E,4E)-8-chloroocta-2,4-diene
CID 55302573
(4Z,6E)-octa-4,6-dienal
CID 58249814
11-bromoundeca-2,4-diene
CID 168861580
(2E,6E)-2,6-dimethylocta-2,6-dienal
CID 19035325
11-iodoundeca-2,4-diene
CID 168861625

Frequently Asked Questions

What is the IUPAC name of (2E,8E,10E)-2-methyldodeca-2,8,10-trienal?
The IUPAC name of (2E,8E,10E)-2-methyldodeca-2,8,10-trienal (CID 15331553) is (2E,8E,10E)-2-methyldodeca-2,8,10-trienal.
What is the SMILES notation for (2E,8E,10E)-2-methyldodeca-2,8,10-trienal?
The canonical SMILES for (2E,8E,10E)-2-methyldodeca-2,8,10-trienal is C/C=C/C=C/CCCC/C=C(\C)C=O.
What is the InChIKey of (2E,8E,10E)-2-methyldodeca-2,8,10-trienal?
The InChIKey is PVVBBVYBYNBGJD-NCOIUYIOSA-N. The full InChI is InChI=1S/C13H20O/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h3-6,11-12H,7-10H2,1-2H3/b4-3+,6-5+,13-11+.
What are the key properties of (2E,8E,10E)-2-methyldodeca-2,8,10-trienal?
(2E,8E,10E)-2-methyldodeca-2,8,10-trienal has a molecular weight of 192.30 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8E,10E)-2-methyldodeca-2,8,10-trienal is sourced from PubChem (CID 15331553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).