2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate

C17H16O6 — CID 123434466

IUPAC2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate
SMILESC=COC(=O)OCCOC(=O)c1cccc(C(=O)C(=C)C=C)c1
InChIInChI=1S/C17H16O6/c1-4-12(3)15(18)13-7-6-8-14(11-13)16(19)22-9-10-23-17(20)21-5-2/h4-8,11H,1-3,9-10H2
InChIKeyPWNYEYMAGWEZCX-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.07
Rot. Bonds8

About 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate

2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate (PubChem CID 123434466) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate.

Molecular Properties

Compound Name2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate
PubChem CID123434466
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate
SMILESC=COC(=O)OCCOC(=O)c1cccc(C(=O)C(=C)C=C)c1
InChIInChI=1S/C17H16O6/c1-4-12(3)15(18)13-7-6-8-14(11-13)16(19)22-9-10-23-17(20)21-5-2/h4-8,11H,1-3,9-10H2
InChIKeyPWNYEYMAGWEZCX-UHFFFAOYSA-N
XLogP3.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one
CID 166648585
2-methylidene-1-(3-methylphenyl)but-3-en-1-one
CID 123630656
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
CID 175525033
3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 143811775
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate
CID 175116568
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate?
The IUPAC name of 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate (CID 123434466) is 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate.
What is the SMILES notation for 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate?
The canonical SMILES for 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate is C=COC(=O)OCCOC(=O)c1cccc(C(=O)C(=C)C=C)c1.
What is the InChIKey of 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate?
The InChIKey is PWNYEYMAGWEZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-4-12(3)15(18)13-7-6-8-14(11-13)16(19)22-9-10-23-17(20)21-5-2/h4-8,11H,1-3,9-10H2.
What are the key properties of 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate?
2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate has a molecular weight of 316.31 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate is sourced from PubChem (CID 123434466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).