(4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate

C11H14O3 — CID 143004677

IUPAC(4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate
SMILESCCC1(C=O)C=CC(OC(C)=O)=CC1
InChIInChI=1S/C11H14O3/c1-3-11(8-12)6-4-10(5-7-11)14-9(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyMRCXGCXELFBVJX-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.99
Rot. Bonds3

About (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate

(4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate (PubChem CID 143004677) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate
PubChem CID143004677
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate
SMILESCCC1(C=O)C=CC(OC(C)=O)=CC1
InChIInChI=1S/C11H14O3/c1-3-11(8-12)6-4-10(5-7-11)14-9(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyMRCXGCXELFBVJX-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-amino-4-ethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 23615895
(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate
CID 167074355
2-(1,4-diethylcyclohexa-2,4-dien-1-yl)ethenamine
CID 142719154
(4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate
CID 174977897
(4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate
CID 67295347
ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
CID 175013002
ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 67121015
1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 67461946
(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate
CID 70236423
(3-cyclopenta-2,4-dien-1-ylcyclohepta-1,4,6-trien-1-yl) acetate
CID 134888041
1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 130655617
3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 88764091

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate?
The IUPAC name of (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate (CID 143004677) is (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate.
What is the SMILES notation for (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate?
The canonical SMILES for (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate is CCC1(C=O)C=CC(OC(C)=O)=CC1.
What is the InChIKey of (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate?
The InChIKey is MRCXGCXELFBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-11(8-12)6-4-10(5-7-11)14-9(2)13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate?
(4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate is sourced from PubChem (CID 143004677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).