ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate

C14H16O2 — CID 10512902

IUPACethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
SMILESC=C(C)C(=C)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H16O2/c1-5-16-14(15)13-9-7-6-8-12(13)11(4)10(2)3/h6-9H,2,4-5H2,1,3H3
InChIKeyFXROYYMWNNUEIQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate

ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate (PubChem CID 10512902) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
PubChem CID10512902
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Nameethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
SMILESC=C(C)C(=C)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H16O2/c1-5-16-14(15)13-9-7-6-8-12(13)11(4)10(2)3/h6-9H,2,4-5H2,1,3H3
InChIKeyFXROYYMWNNUEIQ-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
CID 101193966
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
CID 89246806
CID 89246806
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 174493547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate?
The IUPAC name of ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate (CID 10512902) is ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate.
What is the SMILES notation for ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate?
The canonical SMILES for ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate is C=C(C)C(=C)c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate?
The InChIKey is FXROYYMWNNUEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-5-16-14(15)13-9-7-6-8-12(13)11(4)10(2)3/h6-9H,2,4-5H2,1,3H3.
What are the key properties of ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate?
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate has a molecular weight of 216.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate is sourced from PubChem (CID 10512902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).