(2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol

C10H22O2 — CID 10329806

IUPAC(2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol
SMILESCC(C)[C@H](O)[C@@H](C)C[C@@H](C)CO
InChIInChI=1S/C10H22O2/c1-7(2)10(12)9(4)5-8(3)6-11/h7-12H,5-6H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyPOSMSTCLBZDLEH-UTLUCORTSA-N
MW174.28 g/mol
LogP1.66
Rot. Bonds5

About (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol

(2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol (PubChem CID 10329806) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol.

Molecular Properties

Compound Name(2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol
PubChem CID10329806
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name(2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol
SMILESCC(C)[C@H](O)[C@@H](C)C[C@@H](C)CO
InChIInChI=1S/C10H22O2/c1-7(2)10(12)9(4)5-8(3)6-11/h7-12H,5-6H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyPOSMSTCLBZDLEH-UTLUCORTSA-N
XLogP1.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethylpentane-1,5-diol
CID 10964552
2,4,6,8,10,12-hexamethyltridecan-7-ol
CID 170848745
5-bromo-2-methylpentane-1,4-diol
CID 57216025
2,3-dimethylbutane;2,4-dimethylhexan-3-ol;2,3-dimethylpentane;ethane
CID 159479339
(2S,4R)-2,4,6-trimethylheptan-1-ol
CID 13109020
ethane;2-methylpropane-1,3-diol
CID 87127502
(3S,4R)-2,4,6-trimethylnon-7-yn-3-ol;tungsten
CID 59856239
(2R,4S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethyloctane-1,5-diol
CID 10710726
2,4,6-trimethylnonane-1,3,5,8-tetrol
CID 121009985
(2R,4R)-2,5-dihydroxy-4-methylpentanoic acid
CID 141248339
(2S,4R,6R,8R,10R)-2,4,6,8,10-pentamethyldodecan-1-ol
CID 54763066
2-amino-4-methylpentane-1,5-diol
CID 72526972

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol?
The IUPAC name of (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol (CID 10329806) is (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol.
What is the SMILES notation for (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol?
The canonical SMILES for (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol is CC(C)[C@H](O)[C@@H](C)C[C@@H](C)CO.
What is the InChIKey of (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol?
The InChIKey is POSMSTCLBZDLEH-UTLUCORTSA-N. The full InChI is InChI=1S/C10H22O2/c1-7(2)10(12)9(4)5-8(3)6-11/h7-12H,5-6H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol?
(2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol has a molecular weight of 174.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2,4,6-trimethylheptane-1,5-diol is sourced from PubChem (CID 10329806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).