(2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol

C10H22O2 — CID 131854430

IUPAC(2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol
SMILESCC[C@H](C)C[C@@H](CC)[C@H](O)CO
InChIInChI=1S/C10H22O2/c1-4-8(3)6-9(5-2)10(12)7-11/h8-12H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyHYLFMEGOQJHRFT-IVZWLZJFSA-N
MW174.28 g/mol
LogP1.80
Rot. Bonds6

About (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol

(2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol (PubChem CID 131854430) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol.

Molecular Properties

Compound Name(2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol
PubChem CID131854430
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name(2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol
SMILESCC[C@H](C)C[C@@H](CC)[C@H](O)CO
InChIInChI=1S/C10H22O2/c1-4-8(3)6-9(5-2)10(12)7-11/h8-12H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyHYLFMEGOQJHRFT-IVZWLZJFSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 173141656
3-(difluoromethyl)-5-methylheptane
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(2S,3S)-2-ethylbutane-1,3-diol
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(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
2-(5-methylheptan-3-yl)propanedioic acid
CID 175206288
2,3,6-trimethyloctan-4-ol
CID 115789267
2-methylbutan-1-ol;zirconium
CID 152608404
(2S,3S)-pentane-1,2,3-triol
CID 11636797
pentane-1,2,3-triol
CID 547785
(3S)-1-amino-3-methylpentan-1-ol
CID 89066496
5-ethylheptane-2,4-diol
CID 87867419

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol?
The IUPAC name of (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol (CID 131854430) is (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol.
What is the SMILES notation for (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol?
The canonical SMILES for (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol is CC[C@H](C)C[C@@H](CC)[C@H](O)CO.
What is the InChIKey of (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol?
The InChIKey is HYLFMEGOQJHRFT-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H22O2/c1-4-8(3)6-9(5-2)10(12)7-11/h8-12H,4-7H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol?
(2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol has a molecular weight of 174.28 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol is sourced from PubChem (CID 131854430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).