1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one

C10H16O2 — CID 13049887

IUPAC1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one
SMILESCO[C@H]1C=C[C@@H](CC(C)=O)CC1
InChIInChI=1S/C10H16O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyUBTLKAVBXBRNBM-ZJUUUORDSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one

1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one (PubChem CID 13049887) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one
PubChem CID13049887
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one
SMILESCO[C@H]1C=C[C@@H](CC(C)=O)CC1
InChIInChI=1S/C10H16O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyUBTLKAVBXBRNBM-ZJUUUORDSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one with MolForge

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1-[(1S,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one
CID 13049888

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one?
The IUPAC name of 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one (CID 13049887) is 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one?
The canonical SMILES for 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one is CO[C@H]1C=C[C@@H](CC(C)=O)CC1.
What is the InChIKey of 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one?
The InChIKey is UBTLKAVBXBRNBM-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one?
1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one is sourced from PubChem (CID 13049887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).