(3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol

C10H18O2 — CID 5273756

IUPAC(3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
SMILESC=C[C@H]([C@H](O)C(=C)C)C(C)(C)O
InChIInChI=1S/C10H18O2/c1-6-8(10(4,5)12)9(11)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3/t8-,9-/m1/s1
InChIKeyMNNUMABXOYEVSY-RKDXNWHRSA-N
MW170.25 g/mol
LogP1.50
Rot. Bonds4

About (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol

(3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol (PubChem CID 5273756) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol.

Molecular Properties

Compound Name(3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
PubChem CID5273756
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
SMILESC=C[C@H]([C@H](O)C(=C)C)C(C)(C)O
InChIInChI=1S/C10H18O2/c1-6-8(10(4,5)12)9(11)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3/t8-,9-/m1/s1
InChIKeyMNNUMABXOYEVSY-RKDXNWHRSA-N
XLogP1.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol?
The IUPAC name of (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol (CID 5273756) is (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol.
What is the SMILES notation for (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol?
The canonical SMILES for (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol is C=C[C@H]([C@H](O)C(=C)C)C(C)(C)O.
What is the InChIKey of (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol?
The InChIKey is MNNUMABXOYEVSY-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-8(10(4,5)12)9(11)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3/t8-,9-/m1/s1.
What are the key properties of (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol?
(3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol has a molecular weight of 170.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol is sourced from PubChem (CID 5273756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).