(2E)-2-ethenyl-6-methylhepta-2,5-dienal

C10H14O — CID 5369951

IUPAC(2E)-2-ethenyl-6-methylhepta-2,5-dienal
SMILESC=C/C(C=O)=C\CC=C(C)C
InChIInChI=1S/C10H14O/c1-4-10(8-11)7-5-6-9(2)3/h4,6-8H,1,5H2,2-3H3/b10-7+
InChIKeyFQBMUCOPOROOKQ-JXMROGBWSA-N
MW150.22 g/mol
LogP2.65
Rot. Bonds4

About (2E)-2-ethenyl-6-methylhepta-2,5-dienal

(2E)-2-ethenyl-6-methylhepta-2,5-dienal (PubChem CID 5369951) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (2E)-2-ethenyl-6-methylhepta-2,5-dienal.

Molecular Properties

Compound Name(2E)-2-ethenyl-6-methylhepta-2,5-dienal
PubChem CID5369951
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(2E)-2-ethenyl-6-methylhepta-2,5-dienal
SMILESC=C/C(C=O)=C\CC=C(C)C
InChIInChI=1S/C10H14O/c1-4-10(8-11)7-5-6-9(2)3/h4,6-8H,1,5H2,2-3H3/b10-7+
InChIKeyFQBMUCOPOROOKQ-JXMROGBWSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.65
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethenyl-5-methylhexa-2,5-dienal
CID 145355819
(2E)-2-(4-methylpent-3-enylidene)butanedial
CID 6442439
prop-1-ene-1,1,3-tricarbaldehyde
CID 24840946
(4E)-8-methyl-4-(trifluoromethyl)nona-1,4,7-triene
CID 20817575
(E)-2-ethenyl-4-methylidenehex-2-enal
CID 142874155
3-ethenylocta-1,3,6-triene
CID 151118593
(2Z)-2-bromo-6-methylhepta-2,5-diene
CID 177405948
(2E)-2-bromo-6-methylhepta-2,5-diene
CID 10899422
(2E)-2-fluoro-6-methylhepta-2,5-diene
CID 143576133
2-iodo-6-methylhepta-2,5-diene
CID 71330256
(2E,4Z)-2-ethenylhepta-2,4-dienal
CID 129060259
(2E,4Z)-2-ethenyl-4-ethylhexa-2,4-dienal
CID 143311273

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-6-methylhepta-2,5-dienal?
The IUPAC name of (2E)-2-ethenyl-6-methylhepta-2,5-dienal (CID 5369951) is (2E)-2-ethenyl-6-methylhepta-2,5-dienal.
What is the SMILES notation for (2E)-2-ethenyl-6-methylhepta-2,5-dienal?
The canonical SMILES for (2E)-2-ethenyl-6-methylhepta-2,5-dienal is C=C/C(C=O)=C\CC=C(C)C.
What is the InChIKey of (2E)-2-ethenyl-6-methylhepta-2,5-dienal?
The InChIKey is FQBMUCOPOROOKQ-JXMROGBWSA-N. The full InChI is InChI=1S/C10H14O/c1-4-10(8-11)7-5-6-9(2)3/h4,6-8H,1,5H2,2-3H3/b10-7+.
What are the key properties of (2E)-2-ethenyl-6-methylhepta-2,5-dienal?
(2E)-2-ethenyl-6-methylhepta-2,5-dienal has a molecular weight of 150.22 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-6-methylhepta-2,5-dienal is sourced from PubChem (CID 5369951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).