(1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane

C15H26O3 — CID 101035374

IUPAC(1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CC(=C)C(OO)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H26O3/c1-6-12(5)15(18-16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-16H,1,5,7-9H2,2-4H3/t11-,13+,14-,15?/m1/s1
InChIKeyCLUXIDFMVDPYHM-BMGQEUAGSA-N
MW254.37 g/mol
LogP4.02
Rot. Bonds6

About (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 101035374) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane
PubChem CID101035374
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CC(=C)C(OO)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H26O3/c1-6-12(5)15(18-16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-16H,1,5,7-9H2,2-4H3/t11-,13+,14-,15?/m1/s1
InChIKeyCLUXIDFMVDPYHM-BMGQEUAGSA-N
XLogP4.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.02
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
(1S,2R,4R)-4-methyl-2-(2-methylhex-5-en-3-yloxy)-1-propan-2-ylcyclohexane
CID 15373905
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 11380333
1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethane-1,1-diol
CID 143659959
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane
CID 59927770
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid
CID 99738331
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
2,5-dihydroperoxy-2,5-dimethylhexane;2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
CID 21312410
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol
CID 173268015

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane (CID 101035374) is (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane is C=CC(=C)C(OO)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is CLUXIDFMVDPYHM-BMGQEUAGSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-12(5)15(18-16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-16H,1,5,7-9H2,2-4H3/t11-,13+,14-,15?/m1/s1.
What are the key properties of (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 254.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(1-hydroperoxy-2-methylidenebut-3-enoxy)-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 101035374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).