3-ethoxy-2-methylhept-6-enal

C10H18O2 — CID 86675875

IUPAC3-ethoxy-2-methylhept-6-enal
SMILESC=CCCC(OCC)C(C)C=O
InChIInChI=1S/C10H18O2/c1-4-6-7-10(12-5-2)9(3)8-11/h4,8-10H,1,5-7H2,2-3H3
InChIKeyKVQDVZBHCWHIPB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds7

About 3-ethoxy-2-methylhept-6-enal

3-ethoxy-2-methylhept-6-enal (PubChem CID 86675875) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-ethoxy-2-methylhept-6-enal.

Molecular Properties

Compound Name3-ethoxy-2-methylhept-6-enal
PubChem CID86675875
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-ethoxy-2-methylhept-6-enal
SMILESC=CCCC(OCC)C(C)C=O
InChIInChI=1S/C10H18O2/c1-4-6-7-10(12-5-2)9(3)8-11/h4,8-10H,1,5-7H2,2-3H3
InChIKeyKVQDVZBHCWHIPB-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-methylhept-6-enal
CID 15601022
(2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal
CID 89390442
3-Methoxy-2,5-dimethylhex-5-enal
CID 90744251
3-Methoxyhept-6-enal
CID 91074110
(3R,4S)-4-methoxy-3-methyloct-7-en-2-one
CID 117635845
3-Methoxy-2-methyloct-7-enal
CID 139996378
2-Methyl-5-propan-2-yloxynon-8-en-3-one
CID 170925699
6-Ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174375164
(2R,3R,4S,E)-3-Methoxy-2,4-dimethyloct-6-enal
CID 11206203
(2R)-2-[(1S)-1-butoxyethyl]but-3-enal
CID 101426701
(2R)-2-[(1R)-1-butoxyethyl]but-3-enal
CID 101426702

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methylhept-6-enal?
The IUPAC name of 3-ethoxy-2-methylhept-6-enal (CID 86675875) is 3-ethoxy-2-methylhept-6-enal.
What is the SMILES notation for 3-ethoxy-2-methylhept-6-enal?
The canonical SMILES for 3-ethoxy-2-methylhept-6-enal is C=CCCC(OCC)C(C)C=O.
What is the InChIKey of 3-ethoxy-2-methylhept-6-enal?
The InChIKey is KVQDVZBHCWHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-10(12-5-2)9(3)8-11/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of 3-ethoxy-2-methylhept-6-enal?
3-ethoxy-2-methylhept-6-enal has a molecular weight of 170.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylhept-6-enal is sourced from PubChem (CID 86675875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).