4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal

C13H20O3 — CID 129295796

IUPAC4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal
SMILESCCC1=CC(OC)CC=C1OCCCC=O
InChIInChI=1S/C13H20O3/c1-3-11-10-12(15-2)6-7-13(11)16-9-5-4-8-14/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyLPGQXTQEJZKIMW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds7

About 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal

4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal (PubChem CID 129295796) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal.

Molecular Properties

Compound Name4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal
PubChem CID129295796
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal
SMILESCCC1=CC(OC)CC=C1OCCCC=O
InChIInChI=1S/C13H20O3/c1-3-11-10-12(15-2)6-7-13(11)16-9-5-4-8-14/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyLPGQXTQEJZKIMW-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal?
The IUPAC name of 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal (CID 129295796) is 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal.
What is the SMILES notation for 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal?
The canonical SMILES for 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal is CCC1=CC(OC)CC=C1OCCCC=O.
What is the InChIKey of 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal?
The InChIKey is LPGQXTQEJZKIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-11-10-12(15-2)6-7-13(11)16-9-5-4-8-14/h7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal?
4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal has a molecular weight of 224.30 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal is sourced from PubChem (CID 129295796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).