butan-2-yl 2-methylidene-3-phenylpentanoate

C16H22O2 — CID 174904170

IUPACbutan-2-yl 2-methylidene-3-phenylpentanoate
SMILESC=C(C(=O)OC(C)CC)C(CC)c1ccccc1
InChIInChI=1S/C16H22O2/c1-5-12(3)18-16(17)13(4)15(6-2)14-10-8-7-9-11-14/h7-12,15H,4-6H2,1-3H3
InChIKeyDXKWNUMJGGMHJS-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.08
Rot. Bonds6

About butan-2-yl 2-methylidene-3-phenylpentanoate

butan-2-yl 2-methylidene-3-phenylpentanoate (PubChem CID 174904170) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is butan-2-yl 2-methylidene-3-phenylpentanoate.

Molecular Properties

Compound Namebutan-2-yl 2-methylidene-3-phenylpentanoate
PubChem CID174904170
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namebutan-2-yl 2-methylidene-3-phenylpentanoate
SMILESC=C(C(=O)OC(C)CC)C(CC)c1ccccc1
InChIInChI=1S/C16H22O2/c1-5-12(3)18-16(17)13(4)15(6-2)14-10-8-7-9-11-14/h7-12,15H,4-6H2,1-3H3
InChIKeyDXKWNUMJGGMHJS-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate
CID 165388378
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate
CID 165388576
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
amino 2-phenylbutanoate
CID 21430295
ethenyl 2-phenylbutanoate
CID 10932238
6-methylidene-3-phenyloctan-4-one
CID 115781087
methyl 2-methylidene-3-phenyldecanoate
CID 54497429

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methylidene-3-phenylpentanoate?
The IUPAC name of butan-2-yl 2-methylidene-3-phenylpentanoate (CID 174904170) is butan-2-yl 2-methylidene-3-phenylpentanoate.
What is the SMILES notation for butan-2-yl 2-methylidene-3-phenylpentanoate?
The canonical SMILES for butan-2-yl 2-methylidene-3-phenylpentanoate is C=C(C(=O)OC(C)CC)C(CC)c1ccccc1.
What is the InChIKey of butan-2-yl 2-methylidene-3-phenylpentanoate?
The InChIKey is DXKWNUMJGGMHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-12(3)18-16(17)13(4)15(6-2)14-10-8-7-9-11-14/h7-12,15H,4-6H2,1-3H3.
What are the key properties of butan-2-yl 2-methylidene-3-phenylpentanoate?
butan-2-yl 2-methylidene-3-phenylpentanoate has a molecular weight of 246.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methylidene-3-phenylpentanoate is sourced from PubChem (CID 174904170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).