hept-4-yn-2-yl methyl carbonate

C9H14O3 — CID 139642735

IUPAChept-4-yn-2-yl methyl carbonate
SMILESCCC#CCC(C)OC(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-7-8(2)12-9(10)11-3/h8H,4,7H2,1-3H3
InChIKeyWPUOHQOBGUWZMZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.96
Rot. Bonds2

About hept-4-yn-2-yl methyl carbonate

hept-4-yn-2-yl methyl carbonate (PubChem CID 139642735) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is hept-4-yn-2-yl methyl carbonate.

Molecular Properties

Compound Namehept-4-yn-2-yl methyl carbonate
PubChem CID139642735
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namehept-4-yn-2-yl methyl carbonate
SMILESCCC#CCC(C)OC(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-7-8(2)12-9(10)11-3/h8H,4,7H2,1-3H3
InChIKeyWPUOHQOBGUWZMZ-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-4-yn-2-yl methyl carbonate?
The IUPAC name of hept-4-yn-2-yl methyl carbonate (CID 139642735) is hept-4-yn-2-yl methyl carbonate.
What is the SMILES notation for hept-4-yn-2-yl methyl carbonate?
The canonical SMILES for hept-4-yn-2-yl methyl carbonate is CCC#CCC(C)OC(=O)OC.
What is the InChIKey of hept-4-yn-2-yl methyl carbonate?
The InChIKey is WPUOHQOBGUWZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-6-7-8(2)12-9(10)11-3/h8H,4,7H2,1-3H3.
What are the key properties of hept-4-yn-2-yl methyl carbonate?
hept-4-yn-2-yl methyl carbonate has a molecular weight of 170.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-4-yn-2-yl methyl carbonate is sourced from PubChem (CID 139642735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).