hex-1-en-3-yl methyl carbonate

C8H14O3 — CID 13023578

IUPAChex-1-en-3-yl methyl carbonate
SMILESC=CC(CCC)OC(=O)OC
InChIInChI=1S/C8H14O3/c1-4-6-7(5-2)11-8(9)10-3/h5,7H,2,4,6H2,1,3H3
InChIKeyTXPOQFYOYRSAEK-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.12
Rot. Bonds4

About hex-1-en-3-yl methyl carbonate

hex-1-en-3-yl methyl carbonate (PubChem CID 13023578) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is hex-1-en-3-yl methyl carbonate.

Molecular Properties

Compound Namehex-1-en-3-yl methyl carbonate
PubChem CID13023578
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namehex-1-en-3-yl methyl carbonate
SMILESC=CC(CCC)OC(=O)OC
InChIInChI=1S/C8H14O3/c1-4-6-7(5-2)11-8(9)10-3/h5,7H,2,4,6H2,1,3H3
InChIKeyTXPOQFYOYRSAEK-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-1-en-3-yl methyl carbonate?
The IUPAC name of hex-1-en-3-yl methyl carbonate (CID 13023578) is hex-1-en-3-yl methyl carbonate.
What is the SMILES notation for hex-1-en-3-yl methyl carbonate?
The canonical SMILES for hex-1-en-3-yl methyl carbonate is C=CC(CCC)OC(=O)OC.
What is the InChIKey of hex-1-en-3-yl methyl carbonate?
The InChIKey is TXPOQFYOYRSAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-6-7(5-2)11-8(9)10-3/h5,7H,2,4,6H2,1,3H3.
What are the key properties of hex-1-en-3-yl methyl carbonate?
hex-1-en-3-yl methyl carbonate has a molecular weight of 158.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-yl methyl carbonate is sourced from PubChem (CID 13023578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).