benzyl acetate;(2S)-2-methylpent-4-ynoic acid

C15H18O4 — CID 123800812

IUPACbenzyl acetate;(2S)-2-methylpent-4-ynoic acid
SMILESC#CC[C@H](C)C(=O)O.CC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2.C6H8O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-4-5(2)6(7)8/h2-6H,7H2,1H3;1,5H,4H2,2H3,(H,7,8)/t;5-/m.0/s1
InChIKeyGXQBFQZTUBTGHF-ZSCHJXSPSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds4

About benzyl acetate;(2S)-2-methylpent-4-ynoic acid

benzyl acetate;(2S)-2-methylpent-4-ynoic acid (PubChem CID 123800812) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is benzyl acetate;(2S)-2-methylpent-4-ynoic acid.

Molecular Properties

Compound Namebenzyl acetate;(2S)-2-methylpent-4-ynoic acid
PubChem CID123800812
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namebenzyl acetate;(2S)-2-methylpent-4-ynoic acid
SMILESC#CC[C@H](C)C(=O)O.CC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2.C6H8O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-4-5(2)6(7)8/h2-6H,7H2,1H3;1,5H,4H2,2H3,(H,7,8)/t;5-/m.0/s1
InChIKeyGXQBFQZTUBTGHF-ZSCHJXSPSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate
CID 8785
benzyl acetate;formonitrile
CID 175329925
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
benzyl acetate;carbon monoxide;chromium
CID 11196913
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;(2S)-2-methylpent-4-ynoic acid?
The IUPAC name of benzyl acetate;(2S)-2-methylpent-4-ynoic acid (CID 123800812) is benzyl acetate;(2S)-2-methylpent-4-ynoic acid.
What is the SMILES notation for benzyl acetate;(2S)-2-methylpent-4-ynoic acid?
The canonical SMILES for benzyl acetate;(2S)-2-methylpent-4-ynoic acid is C#CC[C@H](C)C(=O)O.CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl acetate;(2S)-2-methylpent-4-ynoic acid?
The InChIKey is GXQBFQZTUBTGHF-ZSCHJXSPSA-N. The full InChI is InChI=1S/C9H10O2.C6H8O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-4-5(2)6(7)8/h2-6H,7H2,1H3;1,5H,4H2,2H3,(H,7,8)/t;5-/m.0/s1.
What are the key properties of benzyl acetate;(2S)-2-methylpent-4-ynoic acid?
benzyl acetate;(2S)-2-methylpent-4-ynoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;(2S)-2-methylpent-4-ynoic acid is sourced from PubChem (CID 123800812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).