3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal

C11H14O2 — CID 129296054

IUPAC3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal
SMILESCOC1C=CC=C(CCC=O)C=C1
InChIInChI=1S/C11H14O2/c1-13-11-6-2-4-10(7-8-11)5-3-9-12/h2,4,6-9,11H,3,5H2,1H3
InChIKeyPMUQNGGWKMNXMJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.03
Rot. Bonds4

About 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal

3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal (PubChem CID 129296054) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal.

Molecular Properties

Compound Name3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal
PubChem CID129296054
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal
SMILESCOC1C=CC=C(CCC=O)C=C1
InChIInChI=1S/C11H14O2/c1-13-11-6-2-4-10(7-8-11)5-3-9-12/h2,4,6-9,11H,3,5H2,1H3
InChIKeyPMUQNGGWKMNXMJ-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.03
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 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal?
The IUPAC name of 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal (CID 129296054) is 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal.
What is the SMILES notation for 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal?
The canonical SMILES for 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal is COC1C=CC=C(CCC=O)C=C1.
What is the InChIKey of 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal?
The InChIKey is PMUQNGGWKMNXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-11-6-2-4-10(7-8-11)5-3-9-12/h2,4,6-9,11H,3,5H2,1H3.
What are the key properties of 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal?
3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal has a molecular weight of 178.23 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxycyclohepta-1,3,6-trien-1-yl)propanal is sourced from PubChem (CID 129296054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).