6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde

C11H14O2 — CID 143029223

IUPAC6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCCC1=CC(C=O)=CC=CC1OC
InChIInChI=1S/C11H14O2/c1-3-10-7-9(8-12)5-4-6-11(10)13-2/h4-8,11H,3H2,1-2H3
InChIKeyIXEOWCFMBSDJCP-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.03
Rot. Bonds3

About 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde

6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143029223) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143029223
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCCC1=CC(C=O)=CC=CC1OC
InChIInChI=1S/C11H14O2/c1-3-10-7-9(8-12)5-4-6-11(10)13-2/h4-8,11H,3H2,1-2H3
InChIKeyIXEOWCFMBSDJCP-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

1-ethyl-5-methylcyclopenta-1,3-diene;titanium
CID 174586212
tris(2-ethylcyclopenta-2,4-dien-1-yl)gallane
CID 90472027
3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid
CID 153380615
ditert-butyl-(5-methoxycyclopenta-1,3-dien-1-yl)phosphane
CID 174784035
cyclohepta-1,3,5-triene-1,3-dicarbaldehyde
CID 142377844
1,1\'-Ferrocenedicarboxaldehyde
CID 11770601
5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 71400816
cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine
CID 145370697
5-methoxy-6-sulfonylcyclohexa-1,3-diene
CID 54181841
5-ethyl-1,4-dimethyl-4a,8a-dihydronaphthalene
CID 123465599
(2-ethylcyclopenta-2,4-dien-1-yl)-dimethyl-phenylsilane
CID 173383828
5-methoxy-6-methylidene-1-phenylcyclohexa-1,3-diene
CID 141284582

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde (CID 143029223) is 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde is CCC1=CC(C=O)=CC=CC1OC.
What is the InChIKey of 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is IXEOWCFMBSDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-10-7-9(8-12)5-4-6-11(10)13-2/h4-8,11H,3H2,1-2H3.
What are the key properties of 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde?
6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 178.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methoxycyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143029223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).