5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal

C12H18O2 — CID 118480311

IUPAC5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal
SMILESO=CCCCCOCC1=CC=CCC1
InChIInChI=1S/C12H18O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3,7,9H,2,4-6,8,10-11H2
InChIKeyFYCLHPLYIWTJSL-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds7

About 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal

5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal (PubChem CID 118480311) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal.

Molecular Properties

Compound Name5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal
PubChem CID118480311
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal
SMILESO=CCCCCOCC1=CC=CCC1
InChIInChI=1S/C12H18O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3,7,9H,2,4-6,8,10-11H2
InChIKeyFYCLHPLYIWTJSL-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal?
The IUPAC name of 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal (CID 118480311) is 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal.
What is the SMILES notation for 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal?
The canonical SMILES for 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal is O=CCCCCOCC1=CC=CCC1.
What is the InChIKey of 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal?
The InChIKey is FYCLHPLYIWTJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3,7,9H,2,4-6,8,10-11H2.
What are the key properties of 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal?
5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal has a molecular weight of 194.27 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexa-1,3-dien-1-ylmethoxy)pentanal is sourced from PubChem (CID 118480311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).