hept-1-en-3-yl methyl carbonate

C9H16O3 — CID 14170338

IUPAChept-1-en-3-yl methyl carbonate
SMILESC=CC(CCCC)OC(=O)OC
InChIInChI=1S/C9H16O3/c1-4-6-7-8(5-2)12-9(10)11-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyRQOGIYJFHUTLAU-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.51
Rot. Bonds5

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

hept-1-en-3-yl methyl carbonate (PubChem CID 14170338) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is hept-1-en-3-yl methyl carbonate.

Molecular Properties

Compound Namehept-1-en-3-yl methyl carbonate
PubChem CID14170338
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namehept-1-en-3-yl methyl carbonate
SMILESC=CC(CCCC)OC(=O)OC
InChIInChI=1S/C9H16O3/c1-4-6-7-8(5-2)12-9(10)11-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyRQOGIYJFHUTLAU-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.51
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 hept-1-en-3-yl methyl carbonate?
The IUPAC name of hept-1-en-3-yl methyl carbonate (CID 14170338) is hept-1-en-3-yl methyl carbonate.
What is the SMILES notation for hept-1-en-3-yl methyl carbonate?
The canonical SMILES for hept-1-en-3-yl methyl carbonate is C=CC(CCCC)OC(=O)OC.
What is the InChIKey of hept-1-en-3-yl methyl carbonate?
The InChIKey is RQOGIYJFHUTLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6-7-8(5-2)12-9(10)11-3/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of hept-1-en-3-yl methyl carbonate?
hept-1-en-3-yl methyl carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-3-yl methyl carbonate is sourced from PubChem (CID 14170338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).