2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde

C11H13FO2 — CID 143713023

IUPAC2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde
SMILESCOC1=C(F)C=C(CC=O)CC(C)=C1
InChIInChI=1S/C11H13FO2/c1-8-5-9(3-4-13)7-10(12)11(6-8)14-2/h4,6-7H,3,5H2,1-2H3
InChIKeyRHPHBVWEPXNEME-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.68
Rot. Bonds3

About 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde

2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde (PubChem CID 143713023) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde
PubChem CID143713023
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde
SMILESCOC1=C(F)C=C(CC=O)CC(C)=C1
InChIInChI=1S/C11H13FO2/c1-8-5-9(3-4-13)7-10(12)11(6-8)14-2/h4,6-7H,3,5H2,1-2H3
InChIKeyRHPHBVWEPXNEME-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.68
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

2-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 163550405
(4E,6E)-2,2-difluoro-5,7-dimethoxy-3-methylideneocta-4,6-dienal
CID 142184664
4-Methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
CID 90806246
(6E)-8-methoxy-2-oxo-6-propylundeca-6,8-dienal
CID 91483356
3-(5-Methoxycyclohepta-1,3,6-trien-1-yl)propanal
CID 129296054
(5E)-6-methoxy-4-methylideneocta-5,7-dienal
CID 143336122
(5Z,7Z)-5-ethenyl-9-methoxy-8-methylnona-5,7-dienal
CID 143543836
1-(4-Methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one
CID 143595681

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde?
The IUPAC name of 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde (CID 143713023) is 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde is COC1=C(F)C=C(CC=O)CC(C)=C1.
What is the InChIKey of 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde?
The InChIKey is RHPHBVWEPXNEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8-5-9(3-4-13)7-10(12)11(6-8)14-2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde?
2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde has a molecular weight of 196.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde is sourced from PubChem (CID 143713023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).