but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid

C19H26O4 — CID 174894850

IUPACbut-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(Cc1ccccc1)C(=O)OC.CC=CC
InChIInChI=1S/C11H12O2.C4H6O2.C4H8/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-3(2)4(5)6;1-3-4-2/h3-7H,1,8H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H3
InChIKeyAXRRCFUJQCXGOP-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.19
Rot. Bonds4

About but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid

but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 174894850) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebut-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID174894850
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namebut-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(Cc1ccccc1)C(=O)OC.CC=CC
InChIInChI=1S/C11H12O2.C4H6O2.C4H8/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-3(2)4(5)6;1-3-4-2/h3-7H,1,8H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H3
InChIKeyAXRRCFUJQCXGOP-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzylprop-2-enoate
CID 575761
2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
CID 175543990
methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
CID 174801501
methyl 2-[(3-hydroxyphenyl)methyl]prop-2-enoate
CID 117266981
methyl 3-benzyl-2-methylpenta-2,4-dienoate
CID 174507685
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
methyl 2-[(4-propan-2-yloxyphenyl)methyl]prop-2-enoate
CID 62706893
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
2-phenyl-N-[(Z)-prop-1-enyl]acetamide
CID 124527116
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
CID 90238430

Frequently Asked Questions

What is the IUPAC name of but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid (CID 174894850) is but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(Cc1ccccc1)C(=O)OC.CC=CC.
What is the InChIKey of but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is AXRRCFUJQCXGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C4H6O2.C4H8/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-3(2)4(5)6;1-3-4-2/h3-7H,1,8H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H3.
What are the key properties of but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid?
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174894850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).