3-methoxy-6-methylheptanal

C9H18O2 — CID 87292037

IUPAC3-methoxy-6-methylheptanal
SMILESCOC(CC=O)CCC(C)C
InChIInChI=1S/C9H18O2/c1-8(2)4-5-9(11-3)6-7-10/h7-9H,4-6H2,1-3H3
InChIKeyJBCSETONWPOYCM-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds6

About 3-methoxy-6-methylheptanal

3-methoxy-6-methylheptanal (PubChem CID 87292037) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-methoxy-6-methylheptanal.

Molecular Properties

Compound Name3-methoxy-6-methylheptanal
PubChem CID87292037
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-methoxy-6-methylheptanal
SMILESCOC(CC=O)CCC(C)C
InChIInChI=1S/C9H18O2/c1-8(2)4-5-9(11-3)6-7-10/h7-9H,4-6H2,1-3H3
InChIKeyJBCSETONWPOYCM-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methoxydecanal
CID 58437054
3-(1-methoxyethoxy)pentanedial
CID 18924490
(3S)-3,4-dimethoxybutanal
CID 11535563
(E)-5-methoxy-2,8-dimethylnon-2-en-1-ol
CID 87272421
7-methoxy-3-methyloctanal
CID 71429921
(3S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methylundecanal
CID 101384249
(5-methyl-1-oxohexan-2-yl) hypochlorite
CID 87742666
3-propan-2-yloxyheptanal
CID 90280852
potassium;hydride;3-methylbutanal
CID 173363476
3,7,11-trimethyldodecanal
CID 14420009
1,1-dimethoxyethane;2-methoxyacetaldehyde
CID 87085944
methane;4-methylpentanal
CID 87157049

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-methylheptanal?
The IUPAC name of 3-methoxy-6-methylheptanal (CID 87292037) is 3-methoxy-6-methylheptanal.
What is the SMILES notation for 3-methoxy-6-methylheptanal?
The canonical SMILES for 3-methoxy-6-methylheptanal is COC(CC=O)CCC(C)C.
What is the InChIKey of 3-methoxy-6-methylheptanal?
The InChIKey is JBCSETONWPOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)4-5-9(11-3)6-7-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-methoxy-6-methylheptanal?
3-methoxy-6-methylheptanal has a molecular weight of 158.24 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-methylheptanal is sourced from PubChem (CID 87292037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).