(1-methylcyclopropyl)methyl 4-formylbenzoate

C13H14O3 — CID 139446876

IUPAC(1-methylcyclopropyl)methyl 4-formylbenzoate
SMILESCC1(COC(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C13H14O3/c1-13(6-7-13)9-16-12(15)11-4-2-10(8-14)3-5-11/h2-5,8H,6-7,9H2,1H3
InChIKeyMHVHYVYMYXBAFF-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.46
Rot. Bonds4

About (1-methylcyclopropyl)methyl 4-formylbenzoate

(1-methylcyclopropyl)methyl 4-formylbenzoate (PubChem CID 139446876) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 4-formylbenzoate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 4-formylbenzoate
PubChem CID139446876
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1-methylcyclopropyl)methyl 4-formylbenzoate
SMILESCC1(COC(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C13H14O3/c1-13(6-7-13)9-16-12(15)11-4-2-10(8-14)3-5-11/h2-5,8H,6-7,9H2,1H3
InChIKeyMHVHYVYMYXBAFF-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.46
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-methylcyclopropyl)methyl benzoate
CID 10465127
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
hexadecyl 4-formylbenzoate
CID 13404983
ethane;methyl 4-formylbenzoate
CID 91069506
4-hydroxybutyl 4-formylbenzoate
CID 88931744
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377
2-ethylhexyl 4-formylbenzoate
CID 138566584
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 4-formylbenzoate?
The IUPAC name of (1-methylcyclopropyl)methyl 4-formylbenzoate (CID 139446876) is (1-methylcyclopropyl)methyl 4-formylbenzoate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 4-formylbenzoate?
The canonical SMILES for (1-methylcyclopropyl)methyl 4-formylbenzoate is CC1(COC(=O)c2ccc(C=O)cc2)CC1.
What is the InChIKey of (1-methylcyclopropyl)methyl 4-formylbenzoate?
The InChIKey is MHVHYVYMYXBAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(6-7-13)9-16-12(15)11-4-2-10(8-14)3-5-11/h2-5,8H,6-7,9H2,1H3.
What are the key properties of (1-methylcyclopropyl)methyl 4-formylbenzoate?
(1-methylcyclopropyl)methyl 4-formylbenzoate has a molecular weight of 218.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 4-formylbenzoate is sourced from PubChem (CID 139446876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).