(2E,4E,6E)-3-methylocta-2,4,6-trienal

C9H12O — CID 24977703

IUPAC(2E,4E,6E)-3-methylocta-2,4,6-trienal
SMILESC/C=C/C=C/C(C)=C/C=O
InChIInChI=1S/C9H12O/c1-3-4-5-6-9(2)7-8-10/h3-8H,1-2H3/b4-3+,6-5+,9-7+
InChIKeyYXYKZFROJWBWHB-DTPQUVBVSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds3

About (2E,4E,6E)-3-methylocta-2,4,6-trienal

(2E,4E,6E)-3-methylocta-2,4,6-trienal (PubChem CID 24977703) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (2E,4E,6E)-3-methylocta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-3-methylocta-2,4,6-trienal
PubChem CID24977703
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(2E,4E,6E)-3-methylocta-2,4,6-trienal
SMILESC/C=C/C=C/C(C)=C/C=O
InChIInChI=1S/C9H12O/c1-3-4-5-6-9(2)7-8-10/h3-8H,1-2H3/b4-3+,6-5+,9-7+
InChIKeyYXYKZFROJWBWHB-DTPQUVBVSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7,11-trimethyldodeca-2,4,6,8,10-pentaenal
CID 54453652
(1Z,3E,5E,7Z,9Z,11E)-7-methyltrideca-1,3,5,7,9,11-hexaen-1-amine
CID 145412761
4-methylocta-2,4,6-trienedial
CID 74956406
3-methylocta-2,4,6-trienamide
CID 141023741
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
ethane;methoxymethane;(2Z,4Z,6Z)-3-methylocta-2,4,6-triene
CID 144653602
(3-methylocta-2,4,6-trienylideneamino)urea
CID 3312276
3-methylocta-2,4,6-trien-1-ol
CID 130124602
(3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 10496105
ethane;(3Z,5Z,7Z)-5-methylnona-1,3,5,7-tetraene
CID 143014542
ethane;(2Z,4Z,6E)-6-methylnona-2,4,6-triene
CID 142050106

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3-methylocta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-3-methylocta-2,4,6-trienal (CID 24977703) is (2E,4E,6E)-3-methylocta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-3-methylocta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-3-methylocta-2,4,6-trienal is C/C=C/C=C/C(C)=C/C=O.
What is the InChIKey of (2E,4E,6E)-3-methylocta-2,4,6-trienal?
The InChIKey is YXYKZFROJWBWHB-DTPQUVBVSA-N. The full InChI is InChI=1S/C9H12O/c1-3-4-5-6-9(2)7-8-10/h3-8H,1-2H3/b4-3+,6-5+,9-7+.
What are the key properties of (2E,4E,6E)-3-methylocta-2,4,6-trienal?
(2E,4E,6E)-3-methylocta-2,4,6-trienal has a molecular weight of 136.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3-methylocta-2,4,6-trienal is sourced from PubChem (CID 24977703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).