butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate

C16H22O3 — CID 165388378

IUPACbutan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate
SMILESC=C(C(=O)OC(C)CC)C(O)CCc1ccccc1
InChIInChI=1S/C16H22O3/c1-4-12(2)19-16(18)13(3)15(17)11-10-14-8-6-5-7-9-14/h5-9,12,15,17H,3-4,10-11H2,1-2H3
InChIKeyKYIPMTBOFADSFM-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.88
Rot. Bonds7

About butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate

butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate (PubChem CID 165388378) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate.

Molecular Properties

Compound Namebutan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate
PubChem CID165388378
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namebutan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate
SMILESC=C(C(=O)OC(C)CC)C(O)CCc1ccccc1
InChIInChI=1S/C16H22O3/c1-4-12(2)19-16(18)13(3)15(17)11-10-14-8-6-5-7-9-14/h5-9,12,15,17H,3-4,10-11H2,1-2H3
InChIKeyKYIPMTBOFADSFM-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
CID 100977771
butan-2-yl 2-methylidene-3-phenylpentanoate
CID 174904170
butan-2-yl 3-phenylpropanoate
CID 562005
2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
CID 70548779
propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate
CID 132938651
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate
CID 142707061
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
CID 102149568
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate?
The IUPAC name of butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate (CID 165388378) is butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate.
What is the SMILES notation for butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate?
The canonical SMILES for butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate is C=C(C(=O)OC(C)CC)C(O)CCc1ccccc1.
What is the InChIKey of butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate?
The InChIKey is KYIPMTBOFADSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-12(2)19-16(18)13(3)15(17)11-10-14-8-6-5-7-9-14/h5-9,12,15,17H,3-4,10-11H2,1-2H3.
What are the key properties of butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate?
butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate has a molecular weight of 262.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate is sourced from PubChem (CID 165388378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).