(1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde

C16H24O5 — CID 58759104

IUPAC(1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde
SMILESC=C(C(C)=O)C1CC[C@@H](C)[C@H](CCC(C)=O)[C@@]1(C=O)OO
InChIInChI=1S/C16H24O5/c1-10-5-7-15(12(3)13(4)19)16(9-17,21-20)14(10)8-6-11(2)18/h9-10,14-15,20H,3,5-8H2,1-2,4H3/t10-,14+,15?,16-/m1/s1
InChIKeyVUNULAQPMYXALI-HIESFXIUSA-N
MW296.36 g/mol
LogP2.59
Rot. Bonds7

About (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde

(1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde (PubChem CID 58759104) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde
PubChem CID58759104
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde
SMILESC=C(C(C)=O)C1CC[C@@H](C)[C@H](CCC(C)=O)[C@@]1(C=O)OO
InChIInChI=1S/C16H24O5/c1-10-5-7-15(12(3)13(4)19)16(9-17,21-20)14(10)8-6-11(2)18/h9-10,14-15,20H,3,5-8H2,1-2,4H3/t10-,14+,15?,16-/m1/s1
InChIKeyVUNULAQPMYXALI-HIESFXIUSA-N
XLogP2.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde?
The IUPAC name of (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde (CID 58759104) is (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde is C=C(C(C)=O)C1CC[C@@H](C)[C@H](CCC(C)=O)[C@@]1(C=O)OO.
What is the InChIKey of (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde?
The InChIKey is VUNULAQPMYXALI-HIESFXIUSA-N. The full InChI is InChI=1S/C16H24O5/c1-10-5-7-15(12(3)13(4)19)16(9-17,21-20)14(10)8-6-11(2)18/h9-10,14-15,20H,3,5-8H2,1-2,4H3/t10-,14+,15?,16-/m1/s1.
What are the key properties of (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde?
(1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde has a molecular weight of 296.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 58759104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).