(2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol

C6H10Cl2O — CID 130697724

IUPAC(2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@H](O)C(Cl)Cl
InChIInChI=1S/C6H10Cl2O/c1-3-4(2)5(9)6(7)8/h3-6,9H,1H2,2H3/t4-,5-/m0/s1
InChIKeyRMLXRBFVJXPAQM-WHFBIAKZSA-N
MW169.05 g/mol
LogP1.97
Rot. Bonds3

About (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol

(2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol (PubChem CID 130697724) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol
PubChem CID130697724
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name(2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@H](O)C(Cl)Cl
InChIInChI=1S/C6H10Cl2O/c1-3-4(2)5(9)6(7)8/h3-6,9H,1H2,2H3/t4-,5-/m0/s1
InChIKeyRMLXRBFVJXPAQM-WHFBIAKZSA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol?
The IUPAC name of (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol (CID 130697724) is (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol.
What is the SMILES notation for (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol?
The canonical SMILES for (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol is C=C[C@H](C)[C@H](O)C(Cl)Cl.
What is the InChIKey of (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol?
The InChIKey is RMLXRBFVJXPAQM-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10Cl2O/c1-3-4(2)5(9)6(7)8/h3-6,9H,1H2,2H3/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol?
(2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol has a molecular weight of 169.05 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,1-dichloro-3-methylpent-4-en-2-ol is sourced from PubChem (CID 130697724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).