7-methyl-3-pentyloct-6-enal

C14H26O — CID 21430179

IUPAC7-methyl-3-pentyloct-6-enal
SMILESCCCCCC(CC=O)CCC=C(C)C
InChIInChI=1S/C14H26O/c1-4-5-6-9-14(11-12-15)10-7-8-13(2)3/h8,12,14H,4-7,9-11H2,1-3H3
InChIKeyYDESCLOADMBVKK-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.52
Rot. Bonds9

About 7-methyl-3-pentyloct-6-enal

7-methyl-3-pentyloct-6-enal (PubChem CID 21430179) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 7-methyl-3-pentyloct-6-enal.

Molecular Properties

Compound Name7-methyl-3-pentyloct-6-enal
PubChem CID21430179
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name7-methyl-3-pentyloct-6-enal
SMILESCCCCCC(CC=O)CCC=C(C)C
InChIInChI=1S/C14H26O/c1-4-5-6-9-14(11-12-15)10-7-8-13(2)3/h8,12,14H,4-7,9-11H2,1-3H3
InChIKeyYDESCLOADMBVKK-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-nonyldodecanal
CID 142613821
3-propylnonanal
CID 54180960
3-propylheptanal
CID 12639871
12-oxo-3-pentyldodec-11-enal
CID 88697935
(Z)-9-ethyl-3,7-dimethyltridec-6-enal
CID 153352210
3,7-dimethyloct-6-en-1-ol;hexanal
CID 88603702
(8E)-9,13-dimethyltetradeca-8,12-dien-6-ol
CID 15717608
(7R,8S)-2-methyloctadec-2-ene-7,8-diol
CID 13420628
3-hydroxyheptadecanal
CID 15268158
[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
CID 169098024
4-butyloctanal;titanium
CID 175088006
(2E)-1-[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]nonoxy]-3,7-dimethylocta-2,6-diene
CID 6437124

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-pentyloct-6-enal?
The IUPAC name of 7-methyl-3-pentyloct-6-enal (CID 21430179) is 7-methyl-3-pentyloct-6-enal.
What is the SMILES notation for 7-methyl-3-pentyloct-6-enal?
The canonical SMILES for 7-methyl-3-pentyloct-6-enal is CCCCCC(CC=O)CCC=C(C)C.
What is the InChIKey of 7-methyl-3-pentyloct-6-enal?
The InChIKey is YDESCLOADMBVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-4-5-6-9-14(11-12-15)10-7-8-13(2)3/h8,12,14H,4-7,9-11H2,1-3H3.
What are the key properties of 7-methyl-3-pentyloct-6-enal?
7-methyl-3-pentyloct-6-enal has a molecular weight of 210.36 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-pentyloct-6-enal is sourced from PubChem (CID 21430179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).