methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate

C19H26O4 — CID 174801501

IUPACmethyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)(C)C.C=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O2.C8H14O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-6(7(9)10-5)8(2,3)4/h3-7H,1,8H2,2H3;1H2,2-5H3
InChIKeyQRHUIJIPPGVCSE-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.72
Rot. Bonds4

About methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate

methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 174801501) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
PubChem CID174801501
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)(C)C.C=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O2.C8H14O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-6(7(9)10-5)8(2,3)4/h3-7H,1,8H2,2H3;1H2,2-5H3
InChIKeyQRHUIJIPPGVCSE-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
CID 90238430
methyl 2-[(3-hydroxyphenyl)methyl]prop-2-enoate
CID 117266981
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087
methyl 2-[(4-propan-2-yloxyphenyl)methyl]prop-2-enoate
CID 62706893
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
N,N-dimethyl-1-phenylmethanamine;methyl 2-methylidenebutanoate;hydrochloride
CID 174468605
methyl 3-benzyl-2-methylpenta-2,4-dienoate
CID 174507685

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate (CID 174801501) is methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)OC)C(C)(C)C.C=C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is QRHUIJIPPGVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C8H14O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-6(7(9)10-5)8(2,3)4/h3-7H,1,8H2,2H3;1H2,2-5H3.
What are the key properties of methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate?
methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 318.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 174801501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).