1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol

C12H20O3 — CID 140938951

IUPAC1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol
SMILESC=C(C)[C@H]1CC=C(C)C(OOC(C)O)C1
InChIInChI=1S/C12H20O3/c1-8(2)11-6-5-9(3)12(7-11)15-14-10(4)13/h5,10-13H,1,6-7H2,2-4H3/t10?,11-,12?/m0/s1
InChIKeyLIGPSKVYQBLMQC-CXQJBGSLSA-N
MW212.29 g/mol
LogP2.57
Rot. Bonds4

About 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol

1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol (PubChem CID 140938951) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol.

Molecular Properties

Compound Name1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol
PubChem CID140938951
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol
SMILESC=C(C)[C@H]1CC=C(C)C(OOC(C)O)C1
InChIInChI=1S/C12H20O3/c1-8(2)11-6-5-9(3)12(7-11)15-14-10(4)13/h5,10-13H,1,6-7H2,2-4H3/t10?,11-,12?/m0/s1
InChIKeyLIGPSKVYQBLMQC-CXQJBGSLSA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4S,6R)-6-ethenoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 14889719
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] nitrite
CID 169007971
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
CID 118478416
(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 57207982
ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate
CID 135315960
(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 102192998
(4S,6R)-6-chloro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11789656
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
(4R,6S)-6-deuterio-1-methyl-6-(2-methylpropyl)-4-prop-1-en-2-ylcyclohexene
CID 101382621
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate
CID 144949841
[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-phenylacetate
CID 3085725

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol?
The IUPAC name of 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol (CID 140938951) is 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol.
What is the SMILES notation for 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol?
The canonical SMILES for 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol is C=C(C)[C@H]1CC=C(C)C(OOC(C)O)C1.
What is the InChIKey of 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol?
The InChIKey is LIGPSKVYQBLMQC-CXQJBGSLSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)11-6-5-9(3)12(7-11)15-14-10(4)13/h5,10-13H,1,6-7H2,2-4H3/t10?,11-,12?/m0/s1.
What are the key properties of 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol?
1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol has a molecular weight of 212.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol is sourced from PubChem (CID 140938951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).