1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone

C14H22O2 — CID 10561001

IUPAC1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone
SMILESC/C=C\OC[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C14H22O2/c1-5-6-16-9-13-7-10(2)11(3)8-14(13)12(4)15/h5-6,13-14H,7-9H2,1-4H3/b6-5-/t13-,14-/m0/s1
InChIKeyDBCNTIAHTYGOBJ-LAWSMPECSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds4

About 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone

1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone (PubChem CID 10561001) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone
PubChem CID10561001
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone
SMILESC/C=C\OC[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C14H22O2/c1-5-6-16-9-13-7-10(2)11(3)8-14(13)12(4)15/h5-6,13-14H,7-9H2,1-4H3/b6-5-/t13-,14-/m0/s1
InChIKeyDBCNTIAHTYGOBJ-LAWSMPECSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone (CID 10561001) is 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone is C/C=C\OC[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone?
The InChIKey is DBCNTIAHTYGOBJ-LAWSMPECSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-16-9-13-7-10(2)11(3)8-14(13)12(4)15/h5-6,13-14H,7-9H2,1-4H3/b6-5-/t13-,14-/m0/s1.
What are the key properties of 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone?
1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone has a molecular weight of 222.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-3,4-dimethyl-6-[[(Z)-prop-1-enoxy]methyl]cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 10561001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).