2-benzylbut-3-ynyl hydrogen carbonate

C12H12O3 — CID 87649031

IUPAC2-benzylbut-3-ynyl hydrogen carbonate
SMILESC#CC(COC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H12O3/c1-2-10(9-15-12(13)14)8-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H,13,14)
InChIKeyXADMSKNEDQOVBK-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.17
Rot. Bonds4

About 2-benzylbut-3-ynyl hydrogen carbonate

2-benzylbut-3-ynyl hydrogen carbonate (PubChem CID 87649031) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-benzylbut-3-ynyl hydrogen carbonate.

Molecular Properties

Compound Name2-benzylbut-3-ynyl hydrogen carbonate
PubChem CID87649031
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name2-benzylbut-3-ynyl hydrogen carbonate
SMILESC#CC(COC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H12O3/c1-2-10(9-15-12(13)14)8-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H,13,14)
InChIKeyXADMSKNEDQOVBK-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
[(2S)-2-(methylamino)-3-phenylpropyl] carbamate
CID 118340486
(4R)-4-amino-5-phenylpent-1-yn-3-ol
CID 164658344
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
2-benzyl-3-phenylpent-4-ynoic acid
CID 22215055
CID 174906307
CID 174906307
3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081160
(2S)-3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081161
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
1-phenylpent-4-yne-2,3-diol
CID 54350652
S-(1-phenylbut-3-yn-2-yl) ethanethioate
CID 12024707

Frequently Asked Questions

What is the IUPAC name of 2-benzylbut-3-ynyl hydrogen carbonate?
The IUPAC name of 2-benzylbut-3-ynyl hydrogen carbonate (CID 87649031) is 2-benzylbut-3-ynyl hydrogen carbonate.
What is the SMILES notation for 2-benzylbut-3-ynyl hydrogen carbonate?
The canonical SMILES for 2-benzylbut-3-ynyl hydrogen carbonate is C#CC(COC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-benzylbut-3-ynyl hydrogen carbonate?
The InChIKey is XADMSKNEDQOVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-10(9-15-12(13)14)8-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H,13,14).
What are the key properties of 2-benzylbut-3-ynyl hydrogen carbonate?
2-benzylbut-3-ynyl hydrogen carbonate has a molecular weight of 204.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbut-3-ynyl hydrogen carbonate is sourced from PubChem (CID 87649031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).