(E)-2,3,4-trimethylhex-3-enal

C9H16O — CID 5365947

IUPAC(E)-2,3,4-trimethylhex-3-enal
SMILESCC/C(C)=C(\C)C(C)C=O
InChIInChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h6,8H,5H2,1-4H3/b9-7+
InChIKeyBVVNPUJZXVWJAQ-VQHVLOKHSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds3

About (E)-2,3,4-trimethylhex-3-enal

(E)-2,3,4-trimethylhex-3-enal (PubChem CID 5365947) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-2,3,4-trimethylhex-3-enal.

Molecular Properties

Compound Name(E)-2,3,4-trimethylhex-3-enal
PubChem CID5365947
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-2,3,4-trimethylhex-3-enal
SMILESCC/C(C)=C(\C)C(C)C=O
InChIInChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h6,8H,5H2,1-4H3/b9-7+
InChIKeyBVVNPUJZXVWJAQ-VQHVLOKHSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
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'}

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Related Compounds

Isocitral
CID 6428928
3,6-Octadienal, 3,7-dimethyl-, (Z)-
CID 20837773
3,6-Octadienal, 3,7-dimethyl-
CID 108355
4-Heptenal, 2,5,6-trimethyl-
CID 163345
(E)-2,3-dimethylpent-3-enal
CID 19695132
(E)-2,5,6-trimethylhept-4-enal
CID 6441136
(4Z)-2,5,9-trimethyldeca-4,8-dienal
CID 23337447
2,5,9-Trimethyldeca-4,8-dienal
CID 54269779
2,3,4-Trimethyl-3-hexenal
CID 549888
(s)-2,5-Dimethylhex-4-enal
CID 93514972
2,5-Dimethylhex-4-en-1-al
CID 12612695
3,4-Dimethylpent-3-enal
CID 12723438

Frequently Asked Questions

What is the IUPAC name of (E)-2,3,4-trimethylhex-3-enal?
The IUPAC name of (E)-2,3,4-trimethylhex-3-enal (CID 5365947) is (E)-2,3,4-trimethylhex-3-enal.
What is the SMILES notation for (E)-2,3,4-trimethylhex-3-enal?
The canonical SMILES for (E)-2,3,4-trimethylhex-3-enal is CC/C(C)=C(\C)C(C)C=O.
What is the InChIKey of (E)-2,3,4-trimethylhex-3-enal?
The InChIKey is BVVNPUJZXVWJAQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h6,8H,5H2,1-4H3/b9-7+.
What are the key properties of (E)-2,3,4-trimethylhex-3-enal?
(E)-2,3,4-trimethylhex-3-enal has a molecular weight of 140.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3,4-trimethylhex-3-enal is sourced from PubChem (CID 5365947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).