[(1S)-cyclohept-2-en-1-yl] methyl carbonate

C9H14O3 — CID 45091108

IUPAC[(1S)-cyclohept-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=CCCCC1
InChIInChI=1S/C9H14O3/c1-11-9(10)12-8-6-4-2-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3/t8-/m1/s1
InChIKeyJBNXIJQCLFLBPX-MRVPVSSYSA-N
MW170.21 g/mol
LogP2.27
Rot. Bonds1

About [(1S)-cyclohept-2-en-1-yl] methyl carbonate

[(1S)-cyclohept-2-en-1-yl] methyl carbonate (PubChem CID 45091108) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S)-cyclohept-2-en-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(1S)-cyclohept-2-en-1-yl] methyl carbonate
PubChem CID45091108
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S)-cyclohept-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=CCCCC1
InChIInChI=1S/C9H14O3/c1-11-9(10)12-8-6-4-2-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3/t8-/m1/s1
InChIKeyJBNXIJQCLFLBPX-MRVPVSSYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1,1-diacetyloxynon-2-en-4-yl] acetate
CID 24848729
Cyclohex-2-en-1-yl methyl carbonate
CID 11073660
Cyclohept-2-enyl methyl carbonate
CID 11378741
[(2Z)-cyclooct-2-en-1-yl] methyl carbonate
CID 15550934
2-Cycloheptenyl acetate
CID 11008137
Cyclohex-2-en-1-yl ethyl carbonate
CID 11041142
3-Methoxy-cycloheptene
CID 12453866
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
Cyclopent-2-en-1-yl methyl carbonate
CID 14932676
Tert-butyl cyclohex-2-en-1-yl carbonate
CID 25128457
methyl [(E)-non-5-en-4-yl] carbonate
CID 101081248
(E)-8-(methoxymethoxy)tridec-6-ene
CID 13267433

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohept-2-en-1-yl] methyl carbonate?
The IUPAC name of [(1S)-cyclohept-2-en-1-yl] methyl carbonate (CID 45091108) is [(1S)-cyclohept-2-en-1-yl] methyl carbonate.
What is the SMILES notation for [(1S)-cyclohept-2-en-1-yl] methyl carbonate?
The canonical SMILES for [(1S)-cyclohept-2-en-1-yl] methyl carbonate is COC(=O)O[C@@H]1C=CCCCC1.
What is the InChIKey of [(1S)-cyclohept-2-en-1-yl] methyl carbonate?
The InChIKey is JBNXIJQCLFLBPX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9(10)12-8-6-4-2-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3/t8-/m1/s1.
What are the key properties of [(1S)-cyclohept-2-en-1-yl] methyl carbonate?
[(1S)-cyclohept-2-en-1-yl] methyl carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohept-2-en-1-yl] methyl carbonate is sourced from PubChem (CID 45091108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).