cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane

C10H16O2 — CID 6431189

IUPACcis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@@H]1CCC(=C)[C@@H](OO)C1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h9-11H,1,3-6H2,2H3/t9-,10+/m1/s1
InChIKeyCSOZFPOODGAASP-ZJUUUORDSA-N
MW168.24 g/mol
LogP2.78
Rot. Bonds2

About cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane

cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane (PubChem CID 6431189) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane.

Molecular Properties

Compound Namecis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
PubChem CID6431189
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@@H]1CCC(=C)[C@@H](OO)C1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h9-11H,1,3-6H2,2H3/t9-,10+/m1/s1
InChIKeyCSOZFPOODGAASP-ZJUUUORDSA-N
XLogP2.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-ethoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 162686808
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757
(3R,3aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
CID 102156162
(1S,3R,5Z,9R)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-ene-1,3-diol
CID 102066424
(1S,5Z,9S)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-en-1-ol
CID 163074958
(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol
CID 162945606
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378
1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene
CID 11266702
1-methyl-7-methylidene-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecane-2,6-diol
CID 162884446
1-[(1R,3R)-3-hydroxy-4-methylidenecyclohexyl]ethanone
CID 15600203
cis-(1S,3R)-2-methylidene-5-prop-1-en-2-ylcyclohexane-1,3-diol
CID 130741612
[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
CID 11321770

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
The IUPAC name of cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane (CID 6431189) is cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane.
What is the SMILES notation for cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
The canonical SMILES for cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane is C=C(C)[C@@H]1CCC(=C)[C@@H](OO)C1.
What is the InChIKey of cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
The InChIKey is CSOZFPOODGAASP-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h9-11H,1,3-6H2,2H3/t9-,10+/m1/s1.
What are the key properties of cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane has a molecular weight of 168.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 6431189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).