methyl 4-formyl-2-pent-1-ynylbenzoate

C14H14O3 — CID 57443310

IUPACmethyl 4-formyl-2-pent-1-ynylbenzoate
SMILESCCCC#Cc1cc(C=O)ccc1C(=O)OC
InChIInChI=1S/C14H14O3/c1-3-4-5-6-12-9-11(10-15)7-8-13(12)14(16)17-2/h7-10H,3-4H2,1-2H3
InChIKeySYHVSQLPWXOXEL-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.44
Rot. Bonds3

About methyl 4-formyl-2-pent-1-ynylbenzoate

methyl 4-formyl-2-pent-1-ynylbenzoate (PubChem CID 57443310) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 4-formyl-2-pent-1-ynylbenzoate.

Molecular Properties

Compound Namemethyl 4-formyl-2-pent-1-ynylbenzoate
PubChem CID57443310
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl 4-formyl-2-pent-1-ynylbenzoate
SMILESCCCC#Cc1cc(C=O)ccc1C(=O)OC
InChIInChI=1S/C14H14O3/c1-3-4-5-6-12-9-11(10-15)7-8-13(12)14(16)17-2/h7-10H,3-4H2,1-2H3
InChIKeySYHVSQLPWXOXEL-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-2-methoxycarbonylbenzoate
CID 170985787
3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
CID 170468004
methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate
CID 155772709
4-methoxy-3-pent-1-ynoxybenzaldehyde
CID 86641901
methyl 2-[ethyl(propyl)amino]-5-formylbenzoate
CID 145007986
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
CID 90154930
methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
CID 68534814
4-chloro-3-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484924
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
CID 159810314

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-2-pent-1-ynylbenzoate?
The IUPAC name of methyl 4-formyl-2-pent-1-ynylbenzoate (CID 57443310) is methyl 4-formyl-2-pent-1-ynylbenzoate.
What is the SMILES notation for methyl 4-formyl-2-pent-1-ynylbenzoate?
The canonical SMILES for methyl 4-formyl-2-pent-1-ynylbenzoate is CCCC#Cc1cc(C=O)ccc1C(=O)OC.
What is the InChIKey of methyl 4-formyl-2-pent-1-ynylbenzoate?
The InChIKey is SYHVSQLPWXOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-3-4-5-6-12-9-11(10-15)7-8-13(12)14(16)17-2/h7-10H,3-4H2,1-2H3.
What are the key properties of methyl 4-formyl-2-pent-1-ynylbenzoate?
methyl 4-formyl-2-pent-1-ynylbenzoate has a molecular weight of 230.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-2-pent-1-ynylbenzoate is sourced from PubChem (CID 57443310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).