4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde

C11H14O2 — CID 90806246

IUPAC4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESC=CCOC1=C(C=O)CCC(C)=C1
InChIInChI=1S/C11H14O2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h3,7-8H,1,4-6H2,2H3
InChIKeyNWQVGYNVCOTIEQ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds4

About 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde

4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 90806246) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID90806246
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESC=CCOC1=C(C=O)CCC(C)=C1
InChIInChI=1S/C11H14O2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h3,7-8H,1,4-6H2,2H3
InChIKeyNWQVGYNVCOTIEQ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde
CID 143772976
2-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 163550405
1-[3-(2-Fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone
CID 167054977
2-(3-Fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde
CID 143713023
3-Butyl-4-ethoxycyclohexa-3,5-diene-1,2-dione
CID 17969358
3,6-Dimethyl-4-propoxycyclohexa-3,5-diene-1,2-dione
CID 17970331
3-Butyl-4-propoxycyclohexa-3,5-diene-1,2-dione
CID 17970706
4-Ethoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17971099
2-Ethoxybenzene-5-ide-1-carbaldehyde;yttrium
CID 59106148
1-(3,5-dimethyl-2H-pyran-4-yl)propan-1-one
CID 70597901
2,5-Dihydropyrano[2,3-f]chromene-6-carbaldehyde
CID 88387916
4-Ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88672005

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde (CID 90806246) is 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde is C=CCOC1=C(C=O)CCC(C)=C1.
What is the InChIKey of 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is NWQVGYNVCOTIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde?
4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 178.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 90806246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).