dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate

C13H14O5 — CID 71377210

IUPACdimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
SMILESC=CCOc1ccc(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C13H14O5/c1-4-7-18-11-6-5-9(12(14)16-2)8-10(11)13(15)17-3/h4-6,8H,1,7H2,2-3H3
InChIKeySIYHJEGWZKNRIY-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.82
Rot. Bonds5

About dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate

dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate (PubChem CID 71377210) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
PubChem CID71377210
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namedimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
SMILESC=CCOc1ccc(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C13H14O5/c1-4-7-18-11-6-5-9(12(14)16-2)8-10(11)13(15)17-3/h4-6,8H,1,7H2,2-3H3
InChIKeySIYHJEGWZKNRIY-UHFFFAOYSA-N
XLogP1.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
CID 102014904
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
CID 14883224
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 3-acetyl-4-propoxybenzoate
CID 18404776

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate (CID 71377210) is dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate is C=CCOc1ccc(C(=O)OC)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate?
The InChIKey is SIYHJEGWZKNRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-4-7-18-11-6-5-9(12(14)16-2)8-10(11)13(15)17-3/h4-6,8H,1,7H2,2-3H3.
What are the key properties of dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate?
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 71377210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).