3,6-dimethylhept-5-enal

C9H16O — CID 11007994

IUPAC3,6-dimethylhept-5-enal
SMILESCC(C)=CCC(C)CC=O
InChIInChI=1S/C9H16O/c1-8(2)4-5-9(3)6-7-10/h4,7,9H,5-6H2,1-3H3
InChIKeyBLDWROQUYLSYEK-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds4

About 3,6-dimethylhept-5-enal

3,6-dimethylhept-5-enal (PubChem CID 11007994) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,6-dimethylhept-5-enal.

Molecular Properties

Compound Name3,6-dimethylhept-5-enal
PubChem CID11007994
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,6-dimethylhept-5-enal
SMILESCC(C)=CCC(C)CC=O
InChIInChI=1S/C9H16O/c1-8(2)4-5-9(3)6-7-10/h4,7,9H,5-6H2,1-3H3
InChIKeyBLDWROQUYLSYEK-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

Citronellal
CID 7794
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
(+-)-2,6-Dimethyl-5-heptenal
CID 61016
alpha-Campholenal
CID 1252759
(S)-(-)-Citronellal
CID 443157
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-
CID 98497
Vertonal
CID 101150
2-Isopropyl-5-methyl-2-hexenal
CID 37066
5-Decenal, (5Z)-
CID 13940628
2,6,10-Trimethyl-9-undecenal
CID 98403
Isocitral
CID 6428928
5,9-Dimethyl-4,8-decadienal
CID 101854

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylhept-5-enal?
The IUPAC name of 3,6-dimethylhept-5-enal (CID 11007994) is 3,6-dimethylhept-5-enal.
What is the SMILES notation for 3,6-dimethylhept-5-enal?
The canonical SMILES for 3,6-dimethylhept-5-enal is CC(C)=CCC(C)CC=O.
What is the InChIKey of 3,6-dimethylhept-5-enal?
The InChIKey is BLDWROQUYLSYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)4-5-9(3)6-7-10/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 3,6-dimethylhept-5-enal?
3,6-dimethylhept-5-enal has a molecular weight of 140.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylhept-5-enal is sourced from PubChem (CID 11007994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).