[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate

C9H14O3 — CID 134900418

IUPAC[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate
SMILESCO[C@H]1C=C[C@@H](OC(C)=O)CC1
InChIInChI=1S/C9H14O3/c1-7(10)12-9-5-3-8(11-2)4-6-9/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyCDCUMWRXOMSTKQ-DTWKUNHWSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate

[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate (PubChem CID 134900418) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate
PubChem CID134900418
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate
SMILESCO[C@H]1C=C[C@@H](OC(C)=O)CC1
InChIInChI=1S/C9H14O3/c1-7(10)12-9-5-3-8(11-2)4-6-9/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyCDCUMWRXOMSTKQ-DTWKUNHWSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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

2-Octen-1-yl acetate, (2E)-
CID 5463875
Oct-2-enyl acetate
CID 102248
6-propyl-5,6-dihydro-2H-pyran-2-one
CID 13949543
2-Octenyl acetate
CID 12807117
2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
cis-3,5-Diacetoxy-1-cyclopentene
CID 10192610
5-Butylfuran-2(5H)-one
CID 121779
1,5-Undecadien-4-ol, 4-acetate
CID 115849
2-But-3-enyl-2,3-dihydropyran-6-one
CID 76321909
Umuravumbolide
CID 11161084
[(E)-hex-4-en-3-yl] acetate
CID 12015313
2H-Pyran-2-one, 6-butyl-5,6-dihydro-
CID 85996

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate (CID 134900418) is [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate is CO[C@H]1C=C[C@@H](OC(C)=O)CC1.
What is the InChIKey of [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate?
The InChIKey is CDCUMWRXOMSTKQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)12-9-5-3-8(11-2)4-6-9/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate?
[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 134900418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).