(2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol

C10H18Cl2O — CID 86637159

IUPAC(2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol
SMILESC=CCC[C@@H](C)C[C@H](Cl)[C@@H](O)CCl
InChIInChI=1S/C10H18Cl2O/c1-3-4-5-8(2)6-9(12)10(13)7-11/h3,8-10,13H,1,4-7H2,2H3/t8-,9+,10+/m1/s1
InChIKeySWPQCDQQDKVOIN-UTLUCORTSA-N
MW225.16 g/mol
LogP3.19
Rot. Bonds7

About (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol

(2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol (PubChem CID 86637159) has the molecular formula C10H18Cl2O and a molecular weight of 225.16 g/mol. Its IUPAC name is (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol.

Molecular Properties

Compound Name(2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol
PubChem CID86637159
Molecular FormulaC10H18Cl2O
Molecular Weight225.16 g/mol
Exact Mass224.07
IUPAC Name(2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol
SMILESC=CCC[C@@H](C)C[C@H](Cl)[C@@H](O)CCl
InChIInChI=1S/C10H18Cl2O/c1-3-4-5-8(2)6-9(12)10(13)7-11/h3,8-10,13H,1,4-7H2,2H3/t8-,9+,10+/m1/s1
InChIKeySWPQCDQQDKVOIN-UTLUCORTSA-N
XLogP3.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 53.19
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,5R)-1,3-dichloro-5-methylnon-8-en-2-ol?
The IUPAC name of (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol (CID 86637159) is (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol.
What is the SMILES notation for (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol?
The canonical SMILES for (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol is C=CCC[C@@H](C)C[C@H](Cl)[C@@H](O)CCl.
What is the InChIKey of (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol?
The InChIKey is SWPQCDQQDKVOIN-UTLUCORTSA-N. The full InChI is InChI=1S/C10H18Cl2O/c1-3-4-5-8(2)6-9(12)10(13)7-11/h3,8-10,13H,1,4-7H2,2H3/t8-,9+,10+/m1/s1.
What are the key properties of (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol?
(2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol has a molecular weight of 225.16 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-1,3-dichloro-5-methylnon-8-en-2-ol is sourced from PubChem (CID 86637159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).