(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate

C19H40O5 — CID 158120107

IUPAC(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate
SMILESCC(C)CC[C@H](CO)[C@H](C)O.COC(=O)[C@@H](CCC(C)C)[C@H](C)O
InChIInChI=1S/C10H20O3.C9H20O2/c1-7(2)5-6-9(8(3)11)10(12)13-4;1-7(2)4-5-9(6-10)8(3)11/h7-9,11H,5-6H2,1-4H3;7-11H,4-6H2,1-3H3/t8-,9-;8-,9+/m00/s1
InChIKeyFRMRQSCJUGZDHY-NBWBYMGBSA-N
MW348.52 g/mol
LogP3.00
Rot. Bonds10

About (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate

(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate (PubChem CID 158120107) has the molecular formula C19H40O5 and a molecular weight of 348.52 g/mol. Its IUPAC name is (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate.

Molecular Properties

Compound Name(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate
PubChem CID158120107
Molecular FormulaC19H40O5
Molecular Weight348.52 g/mol
Exact Mass348.29
IUPAC Name(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate
SMILESCC(C)CC[C@H](CO)[C@H](C)O.COC(=O)[C@@H](CCC(C)C)[C@H](C)O
InChIInChI=1S/C10H20O3.C9H20O2/c1-7(2)5-6-9(8(3)11)10(12)13-4;1-7(2)4-5-9(6-10)8(3)11/h7-9,11H,5-6H2,1-4H3;7-11H,4-6H2,1-3H3/t8-,9-;8-,9+/m00/s1
InChIKeyFRMRQSCJUGZDHY-NBWBYMGBSA-N
XLogP3.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate with MolForge

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Related Compounds

methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
CID 158301061
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl 3,3-difluoro-2-(hydroxymethyl)propanoate
CID 84716544
2-(3-methylbutyl)pentane-1,3-diol
CID 118683306
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
5-methyl-2-propan-2-ylhexaneperoxoic acid
CID 175397623
methyl (2S)-2,6-dimethylheptanoate
CID 54536148

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate?
The IUPAC name of (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate (CID 158120107) is (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate.
What is the SMILES notation for (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate?
The canonical SMILES for (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate is CC(C)CC[C@H](CO)[C@H](C)O.COC(=O)[C@@H](CCC(C)C)[C@H](C)O.
What is the InChIKey of (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate?
The InChIKey is FRMRQSCJUGZDHY-NBWBYMGBSA-N. The full InChI is InChI=1S/C10H20O3.C9H20O2/c1-7(2)5-6-9(8(3)11)10(12)13-4;1-7(2)4-5-9(6-10)8(3)11/h7-9,11H,5-6H2,1-4H3;7-11H,4-6H2,1-3H3/t8-,9-;8-,9+/m00/s1.
What are the key properties of (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate?
(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate has a molecular weight of 348.52 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate is sourced from PubChem (CID 158120107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).