(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol

C9H18O4 — CID 102388386

IUPAC(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol
SMILESC=C(C)[C@H](OO)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C9H18O4/c1-6(2)7(13-12)8(11)9(3,4)5-10/h7-8,10-12H,1,5H2,2-4H3/t7-,8+/m0/s1
InChIKeyRRCTXGDWGIVWMY-JGVFFNPUSA-N
MW190.24 g/mol
LogP0.80
Rot. Bonds5

About (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol

(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol (PubChem CID 102388386) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol.

Molecular Properties

Compound Name(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol
PubChem CID102388386
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol
SMILESC=C(C)[C@H](OO)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C9H18O4/c1-6(2)7(13-12)8(11)9(3,4)5-10/h7-8,10-12H,1,5H2,2-4H3/t7-,8+/m0/s1
InChIKeyRRCTXGDWGIVWMY-JGVFFNPUSA-N
XLogP0.80
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 135040544
(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol
CID 101416470
2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
acetyl acetate;2,2,4-trimethylpentane-1,3-diol
CID 146303073
5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol
CID 88739226
2,2-dimethylpropane;2-methylbut-1-ene
CID 143831735
(2R,3R)-2,4-dimethyl-2-prop-1-en-2-ylpentane-1,3-diol
CID 14546142
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
(3S)-2,2,4,4-tetramethylpentane-1,3-diol
CID 59590927
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;2,2,4-trimethylpentane-1,3-diol
CID 158532131
7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol
CID 19598171

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol?
The IUPAC name of (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol (CID 102388386) is (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol.
What is the SMILES notation for (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol?
The canonical SMILES for (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol is C=C(C)[C@H](OO)[C@@H](O)C(C)(C)CO.
What is the InChIKey of (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol?
The InChIKey is RRCTXGDWGIVWMY-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18O4/c1-6(2)7(13-12)8(11)9(3,4)5-10/h7-8,10-12H,1,5H2,2-4H3/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol?
(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol has a molecular weight of 190.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol is sourced from PubChem (CID 102388386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).