(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol

C8H16O3 — CID 101416470

IUPAC(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol
SMILESC=C(C)[C@H](OO)[C@@H](O)CCC
InChIInChI=1S/C8H16O3/c1-4-5-7(9)8(11-10)6(2)3/h7-10H,2,4-5H2,1,3H3/t7-,8-/m0/s1
InChIKeyJBBWLFINJCUDIH-YUMQZZPRSA-N
MW160.21 g/mol
LogP1.58
Rot. Bonds5

About (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol

(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol (PubChem CID 101416470) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol
PubChem CID101416470
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol
SMILESC=C(C)[C@H](OO)[C@@H](O)CCC
InChIInChI=1S/C8H16O3/c1-4-5-7(9)8(11-10)6(2)3/h7-10H,2,4-5H2,1,3H3/t7-,8-/m0/s1
InChIKeyJBBWLFINJCUDIH-YUMQZZPRSA-N
XLogP1.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.58
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

3-hydroperoxy-2-methylhex-1-ene
CID 12949710
2-methyloct-1-ene-4,5-diol
CID 103454915
1-prop-1-en-2-yloxybutan-1-ol
CID 141138090
octane-4,5-diol;hydrate
CID 141056272
(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol
CID 102388386
decane-4,5,6,7-tetrol
CID 73238857
3-methoxy-2-methylhex-1-ene
CID 123417422
3-hydroxy-N,N-dimethyl-2-prop-1-en-2-ylhexanamide
CID 12682172
hexane-2,3-diol
CID 159913798
2-(2-hydroxypropoxy)hexan-3-ol
CID 22507183
1,2-diaminohexane-1,3-diol
CID 91068082
5-methoxy-2-methyloct-1-en-4-ol
CID 116711758

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol?
The IUPAC name of (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol (CID 101416470) is (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol.
What is the SMILES notation for (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol?
The canonical SMILES for (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol is C=C(C)[C@H](OO)[C@@H](O)CCC.
What is the InChIKey of (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol?
The InChIKey is JBBWLFINJCUDIH-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-5-7(9)8(11-10)6(2)3/h7-10H,2,4-5H2,1,3H3/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol?
(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol has a molecular weight of 160.21 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol is sourced from PubChem (CID 101416470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).