(3S,4R)-2-methylnonane-2,3,4-triol

C10H22O3 — CID 134934787

IUPAC(3S,4R)-2-methylnonane-2,3,4-triol
SMILESCCCCC[C@@H](O)[C@H](O)C(C)(C)O
InChIInChI=1S/C10H22O3/c1-4-5-6-7-8(11)9(12)10(2,3)13/h8-9,11-13H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyVSHFPUXWUXOVNO-BDAKNGLRSA-N
MW190.28 g/mol
LogP1.06
Rot. Bonds6

About (3S,4R)-2-methylnonane-2,3,4-triol

(3S,4R)-2-methylnonane-2,3,4-triol (PubChem CID 134934787) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is (3S,4R)-2-methylnonane-2,3,4-triol.

Molecular Properties

Compound Name(3S,4R)-2-methylnonane-2,3,4-triol
PubChem CID134934787
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name(3S,4R)-2-methylnonane-2,3,4-triol
SMILESCCCCC[C@@H](O)[C@H](O)C(C)(C)O
InChIInChI=1S/C10H22O3/c1-4-5-6-7-8(11)9(12)10(2,3)13/h8-9,11-13H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyVSHFPUXWUXOVNO-BDAKNGLRSA-N
XLogP1.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
17-phosphanylpentatriacontane-17,18,19-triol
CID 87080607
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
pentadecane-4,5-diol
CID 103454846
2-methyldodecane-3,4-diol
CID 103456553
3,4,5-trihydroxy-3-pentyldecanoyl chloride
CID 175273483
5-butylundecan-6-ol
CID 89253058
(2R,3S)-dodecane-2,3-diol
CID 163394646
octane-2,3-diol;hydrochloride
CID 175007054

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methylnonane-2,3,4-triol?
The IUPAC name of (3S,4R)-2-methylnonane-2,3,4-triol (CID 134934787) is (3S,4R)-2-methylnonane-2,3,4-triol.
What is the SMILES notation for (3S,4R)-2-methylnonane-2,3,4-triol?
The canonical SMILES for (3S,4R)-2-methylnonane-2,3,4-triol is CCCCC[C@@H](O)[C@H](O)C(C)(C)O.
What is the InChIKey of (3S,4R)-2-methylnonane-2,3,4-triol?
The InChIKey is VSHFPUXWUXOVNO-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H22O3/c1-4-5-6-7-8(11)9(12)10(2,3)13/h8-9,11-13H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-2-methylnonane-2,3,4-triol?
(3S,4R)-2-methylnonane-2,3,4-triol has a molecular weight of 190.28 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methylnonane-2,3,4-triol is sourced from PubChem (CID 134934787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).