(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate

C14H16O3 — CID 87316122

IUPAC(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate
SMILESCCC1(C(=O)Oc2cccc(C=O)c2)CCC1
InChIInChI=1S/C14H16O3/c1-2-14(7-4-8-14)13(16)17-12-6-3-5-11(9-12)10-15/h3,5-6,9-10H,2,4,7-8H2,1H3
InChIKeyZZVVQYZXNBEEMS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.98
Rot. Bonds4

About (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate

(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate (PubChem CID 87316122) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate
PubChem CID87316122
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate
SMILESCCC1(C(=O)Oc2cccc(C=O)c2)CCC1
InChIInChI=1S/C14H16O3/c1-2-14(7-4-8-14)13(16)17-12-6-3-5-11(9-12)10-15/h3,5-6,9-10H,2,4,7-8H2,1H3
InChIKeyZZVVQYZXNBEEMS-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3-formylphenyl) oxalate
CID 10968521
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
(3-formylphenyl) 2-methoxyacetate
CID 39199878
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
(3-formylphenyl) 3-chloropropanoate
CID 87706674
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
(3-formylphenyl) 4-methylbenzoate
CID 807171
(3-formylphenyl) 2-(4-ethylphenoxy)acetate
CID 39199857
(3-formylphenyl) 5-hydroxypentanoate
CID 87707014
butanoic acid;3-methoxybenzaldehyde
CID 143463014
(3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride
CID 70345190
3-butoxybenzaldehyde;ethane
CID 91380350

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate?
The IUPAC name of (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate (CID 87316122) is (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate.
What is the SMILES notation for (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate?
The canonical SMILES for (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate is CCC1(C(=O)Oc2cccc(C=O)c2)CCC1.
What is the InChIKey of (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate?
The InChIKey is ZZVVQYZXNBEEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-14(7-4-8-14)13(16)17-12-6-3-5-11(9-12)10-15/h3,5-6,9-10H,2,4,7-8H2,1H3.
What are the key properties of (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate?
(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 1-ethylcyclobutane-1-carboxylate is sourced from PubChem (CID 87316122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).