butyl prop-2-enyl carbonate

C8H14O3 — CID 6420251

IUPACbutyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OCCCC
InChIInChI=1S/C8H14O3/c1-3-5-7-11-8(9)10-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyDUCQZMNLGAVYKS-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.13
Rot. Bonds5

About butyl prop-2-enyl carbonate

butyl prop-2-enyl carbonate (PubChem CID 6420251) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butyl prop-2-enyl carbonate.

Molecular Properties

Compound Namebutyl prop-2-enyl carbonate
PubChem CID6420251
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OCCCC
InChIInChI=1S/C8H14O3/c1-3-5-7-11-8(9)10-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyDUCQZMNLGAVYKS-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enyl carbonate?
The IUPAC name of butyl prop-2-enyl carbonate (CID 6420251) is butyl prop-2-enyl carbonate.
What is the SMILES notation for butyl prop-2-enyl carbonate?
The canonical SMILES for butyl prop-2-enyl carbonate is C=CCOC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enyl carbonate?
The InChIKey is DUCQZMNLGAVYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7-11-8(9)10-6-4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of butyl prop-2-enyl carbonate?
butyl prop-2-enyl carbonate has a molecular weight of 158.20 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enyl carbonate is sourced from PubChem (CID 6420251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).