5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal

C12H16O3 — CID 135043485

IUPAC5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal
SMILESCOC1(CCCCC=O)C=CC(=O)C=C1
InChIInChI=1S/C12H16O3/c1-15-12(7-3-2-4-10-13)8-5-11(14)6-9-12/h5-6,8-10H,2-4,7H2,1H3
InChIKeyGUXOMJWTPBNMIF-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.83
Rot. Bonds6

About 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal

5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal (PubChem CID 135043485) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal.

Molecular Properties

Compound Name5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal
PubChem CID135043485
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal
SMILESCOC1(CCCCC=O)C=CC(=O)C=C1
InChIInChI=1S/C12H16O3/c1-15-12(7-3-2-4-10-13)8-5-11(14)6-9-12/h5-6,8-10H,2-4,7H2,1H3
InChIKeyGUXOMJWTPBNMIF-UHFFFAOYSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.83
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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Related Compounds

4-Butyl-4-methoxycyclohex-2-en-1-one
CID 14764294
3-(1-Methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal
CID 57355112
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463

Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal?
The IUPAC name of 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal (CID 135043485) is 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal.
What is the SMILES notation for 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal?
The canonical SMILES for 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal is COC1(CCCCC=O)C=CC(=O)C=C1.
What is the InChIKey of 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal?
The InChIKey is GUXOMJWTPBNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-12(7-3-2-4-10-13)8-5-11(14)6-9-12/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal?
5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal has a molecular weight of 208.26 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)pentanal is sourced from PubChem (CID 135043485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).