(4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal

C19H32O — CID 135190023

IUPAC(4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal
SMILESCCC/C=C(\C)CC/C=C/CC/C(C)=C(\C)CCC=O
InChIInChI=1S/C19H32O/c1-5-6-12-17(2)13-9-7-8-10-14-18(3)19(4)15-11-16-20/h7-8,12,16H,5-6,9-11,13-15H2,1-4H3/b8-7+,17-12+,19-18+
InChIKeyRLSAYHWKAHGETJ-HIQSRIMISA-N
MW276.46 g/mol
LogP6.16
Rot. Bonds11

About (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal

(4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal (PubChem CID 135190023) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal.

Molecular Properties

Compound Name(4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal
PubChem CID135190023
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal
SMILESCCC/C=C(\C)CC/C=C/CC/C(C)=C(\C)CCC=O
InChIInChI=1S/C19H32O/c1-5-6-12-17(2)13-9-7-8-10-14-18(3)19(4)15-11-16-20/h7-8,12,16H,5-6,9-11,13-15H2,1-4H3/b8-7+,17-12+,19-18+
InChIKeyRLSAYHWKAHGETJ-HIQSRIMISA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal with MolForge

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Related Compounds

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CID 71381085
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CID 101111838
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
(6E,10Z,14E,18Z)-2,10,23-trimethyltetracosa-2,6,10,14,18,22-hexaene
CID 5326453
3-methylundeca-3,7-diene
CID 57021497
(5E,9E)-2,5,9-trimethyltrideca-1,5,9-triene
CID 145317472
(E)-6-methoxy-4-methylhex-4-enal
CID 59967277
(E)-9-bromo-4-methyl-8-oxonon-4-enal
CID 12944767
6,11-dimethyltrideca-2,6,10-triene
CID 139931040
(4E,8E,12E)-5,9,13,16-tetramethylheptadeca-4,8,12-triene
CID 23553717
(Z)-8-hydroxy-4,8,9-trimethyldec-4-enal
CID 156834915
6,7-dimethyldeca-2,6-diene
CID 91199113

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal?
The IUPAC name of (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal (CID 135190023) is (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal.
What is the SMILES notation for (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal?
The canonical SMILES for (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal is CCC/C=C(\C)CC/C=C/CC/C(C)=C(\C)CCC=O.
What is the InChIKey of (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal?
The InChIKey is RLSAYHWKAHGETJ-HIQSRIMISA-N. The full InChI is InChI=1S/C19H32O/c1-5-6-12-17(2)13-9-7-8-10-14-18(3)19(4)15-11-16-20/h7-8,12,16H,5-6,9-11,13-15H2,1-4H3/b8-7+,17-12+,19-18+.
What are the key properties of (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal?
(4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal has a molecular weight of 276.46 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal is sourced from PubChem (CID 135190023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).