6-methoxy-3,6-dimethylheptanal

C10H20O2 — CID 15314919

IUPAC6-methoxy-3,6-dimethylheptanal
SMILESCOC(C)(C)CCC(C)CC=O
InChIInChI=1S/C10H20O2/c1-9(6-8-11)5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3
InChIKeyILVHKWCBOIQJGG-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds6

About 6-methoxy-3,6-dimethylheptanal

6-methoxy-3,6-dimethylheptanal (PubChem CID 15314919) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 6-methoxy-3,6-dimethylheptanal.

Molecular Properties

Compound Name6-methoxy-3,6-dimethylheptanal
PubChem CID15314919
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name6-methoxy-3,6-dimethylheptanal
SMILESCOC(C)(C)CCC(C)CC=O
InChIInChI=1S/C10H20O2/c1-9(6-8-11)5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3
InChIKeyILVHKWCBOIQJGG-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,6-dimethylheptanal?
The IUPAC name of 6-methoxy-3,6-dimethylheptanal (CID 15314919) is 6-methoxy-3,6-dimethylheptanal.
What is the SMILES notation for 6-methoxy-3,6-dimethylheptanal?
The canonical SMILES for 6-methoxy-3,6-dimethylheptanal is COC(C)(C)CCC(C)CC=O.
What is the InChIKey of 6-methoxy-3,6-dimethylheptanal?
The InChIKey is ILVHKWCBOIQJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(6-8-11)5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 6-methoxy-3,6-dimethylheptanal?
6-methoxy-3,6-dimethylheptanal has a molecular weight of 172.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,6-dimethylheptanal is sourced from PubChem (CID 15314919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).