3-cyclopropylprop-2-ynyl ethyl carbonate

C9H12O3 — CID 164513829

IUPAC3-cyclopropylprop-2-ynyl ethyl carbonate
SMILESCCOC(=O)OCC#CC1CC1
InChIInChI=1S/C9H12O3/c1-2-11-9(10)12-7-3-4-8-5-6-8/h8H,2,5-7H2,1H3
InChIKeyWOBNTKZHEVQFQE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.57
Rot. Bonds2

About 3-cyclopropylprop-2-ynyl ethyl carbonate

3-cyclopropylprop-2-ynyl ethyl carbonate (PubChem CID 164513829) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-cyclopropylprop-2-ynyl ethyl carbonate.

Molecular Properties

Compound Name3-cyclopropylprop-2-ynyl ethyl carbonate
PubChem CID164513829
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-cyclopropylprop-2-ynyl ethyl carbonate
SMILESCCOC(=O)OCC#CC1CC1
InChIInChI=1S/C9H12O3/c1-2-11-9(10)12-7-3-4-8-5-6-8/h8H,2,5-7H2,1H3
InChIKeyWOBNTKZHEVQFQE-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropylprop-2-ynyl carbonochloridate
CID 171541239
ethyl (2R)-5-cyclohexyl-2-hydroxypent-4-ynoate
CID 15506006
CID 175796855
CID 175796855
acetylene;diethyl carbonate
CID 87073597
magnesium;diethyl carbonate;hydride
CID 173249173
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
but-1-ynylcyclopropane
CID 20764655
3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate
CID 159209018
diethyl carbonate;2-methyloxolane
CID 174662331
ethoxycarbonyloxymethoxymethyl ethyl carbonate
CID 142756637
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylprop-2-ynyl ethyl carbonate?
The IUPAC name of 3-cyclopropylprop-2-ynyl ethyl carbonate (CID 164513829) is 3-cyclopropylprop-2-ynyl ethyl carbonate.
What is the SMILES notation for 3-cyclopropylprop-2-ynyl ethyl carbonate?
The canonical SMILES for 3-cyclopropylprop-2-ynyl ethyl carbonate is CCOC(=O)OCC#CC1CC1.
What is the InChIKey of 3-cyclopropylprop-2-ynyl ethyl carbonate?
The InChIKey is WOBNTKZHEVQFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-11-9(10)12-7-3-4-8-5-6-8/h8H,2,5-7H2,1H3.
What are the key properties of 3-cyclopropylprop-2-ynyl ethyl carbonate?
3-cyclopropylprop-2-ynyl ethyl carbonate has a molecular weight of 168.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylprop-2-ynyl ethyl carbonate is sourced from PubChem (CID 164513829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).