(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol

C10H18O3 — CID 10058252

IUPAC(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
SMILESC=C[C@@H]([C@@H](OO)C(=C)C)C(C)(C)O
InChIInChI=1S/C10H18O3/c1-6-8(10(4,5)11)9(13-12)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3/t8-,9-/m0/s1
InChIKeyUDPIGLZSLDOMRW-IUCAKERBSA-N
MW186.25 g/mol
LogP1.99
Rot. Bonds5

About (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol

(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol (PubChem CID 10058252) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol.

Molecular Properties

Compound Name(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
PubChem CID10058252
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
SMILESC=C[C@@H]([C@@H](OO)C(=C)C)C(C)(C)O
InChIInChI=1S/C10H18O3/c1-6-8(10(4,5)11)9(13-12)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3/t8-,9-/m0/s1
InChIKeyUDPIGLZSLDOMRW-IUCAKERBSA-N
XLogP1.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3R,4S)-2,5-dimethyl-3-vinyl-hex-5-ene-2,4-diol
CID 5273756
(3S,4S)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 101663663
(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860351
(3S,4R)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860352
(3R,4R)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 162908416
(3R,4S)-4-ethenyl-5-methyl-2-methylidenehex-5-ene-1,3-diol
CID 162946531
(3R,4R)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 162979485
(3S,4S)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 163189878
3-Hydroxy-4-hydroxymethyl-3,5-dimethyl-1,5-hexadiene
CID 14186645
4-Ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 14413713
3-Ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 21158012
3,4-Divinylhexane-2,5-diol
CID 15148730

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
The IUPAC name of (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol (CID 10058252) is (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol.
What is the SMILES notation for (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
The canonical SMILES for (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol is C=C[C@@H]([C@@H](OO)C(=C)C)C(C)(C)O.
What is the InChIKey of (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
The InChIKey is UDPIGLZSLDOMRW-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-8(10(4,5)11)9(13-12)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3/t8-,9-/m0/s1.
What are the key properties of (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol has a molecular weight of 186.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol is sourced from PubChem (CID 10058252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).