3-ethenylidenehept-6-enal

C9H12O — CID 11768636

IUPAC3-ethenylidenehept-6-enal
SMILESC=C=C(CC=O)CCC=C
InChIInChI=1S/C9H12O/c1-3-5-6-9(4-2)7-8-10/h3,8H,1-2,5-7H2
InChIKeyNVPKNGNMBRADEC-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.25
Rot. Bonds5

About 3-ethenylidenehept-6-enal

3-ethenylidenehept-6-enal (PubChem CID 11768636) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3-ethenylidenehept-6-enal.

Molecular Properties

Compound Name3-ethenylidenehept-6-enal
PubChem CID11768636
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3-ethenylidenehept-6-enal
SMILESC=C=C(CC=O)CCC=C
InChIInChI=1S/C9H12O/c1-3-5-6-9(4-2)7-8-10/h3,8H,1-2,5-7H2
InChIKeyNVPKNGNMBRADEC-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.25
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

7-Octenal
CID 88947
6-Octenal, 7-methyl-3-methylene-
CID 108662
5-Hexenal
CID 69817
6-Heptenal
CID 5283320
4-Methylene-5-hexenal
CID 548982
(2S)-2-methylhept-6-enal
CID 11789219
3-Prop-1-en-2-ylhept-6-enal
CID 13564023
(3Z)-3-ethylidene-7-methyloct-6-enal
CID 92034018
InChI=1/C9H12O/c1-4-5-8(2)9(3)6-7-10/h4,7H,1-3,5-6H
CID 5323602
InChI=1/C8H10O2/c1-7(3-5-9)8(2)4-6-10/h5-6H,1-4H
CID 5323603
(3E)-3-ethylidene-7-methyloct-6-enal
CID 92033864
6-Octenal, 7-methyl-
CID 11815456

Frequently Asked Questions

What is the IUPAC name of 3-ethenylidenehept-6-enal?
The IUPAC name of 3-ethenylidenehept-6-enal (CID 11768636) is 3-ethenylidenehept-6-enal.
What is the SMILES notation for 3-ethenylidenehept-6-enal?
The canonical SMILES for 3-ethenylidenehept-6-enal is C=C=C(CC=O)CCC=C.
What is the InChIKey of 3-ethenylidenehept-6-enal?
The InChIKey is NVPKNGNMBRADEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-5-6-9(4-2)7-8-10/h3,8H,1-2,5-7H2.
What are the key properties of 3-ethenylidenehept-6-enal?
3-ethenylidenehept-6-enal has a molecular weight of 136.19 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylidenehept-6-enal is sourced from PubChem (CID 11768636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).