methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate

C20H38O6 — CID 158301061

IUPACmethyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
SMILESCOC(=O)[C@@H](CC=C(C)C)[C@H](C)O.COC(=O)[C@@H](CCC(C)C)[C@H](C)O
InChIInChI=1S/C10H20O3.C10H18O3/c2*1-7(2)5-6-9(8(3)11)10(12)13-4/h7-9,11H,5-6H2,1-4H3;5,8-9,11H,6H2,1-4H3/t2*8-,9-/m00/s1
InChIKeyGMMREOXXHDOZNE-FFNHTDCDSA-N
MW374.52 g/mol
LogP3.11
Rot. Bonds9

About methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate

methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate (PubChem CID 158301061) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
PubChem CID158301061
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Namemethyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
SMILESCOC(=O)[C@@H](CC=C(C)C)[C@H](C)O.COC(=O)[C@@H](CCC(C)C)[C@H](C)O
InChIInChI=1S/C10H20O3.C10H18O3/c2*1-7(2)5-6-9(8(3)11)10(12)13-4/h7-9,11H,5-6H2,1-4H3;5,8-9,11H,6H2,1-4H3/t2*8-,9-/m00/s1
InChIKeyGMMREOXXHDOZNE-FFNHTDCDSA-N
XLogP3.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
CID 11745984
(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate
CID 158120107
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate
CID 167995538
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
CID 56978723
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
methyl 4,8-dimethylnon-7-en-2-ynoate
CID 121008774

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
The IUPAC name of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate (CID 158301061) is methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate is COC(=O)[C@@H](CC=C(C)C)[C@H](C)O.COC(=O)[C@@H](CCC(C)C)[C@H](C)O.
What is the InChIKey of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
The InChIKey is GMMREOXXHDOZNE-FFNHTDCDSA-N. The full InChI is InChI=1S/C10H20O3.C10H18O3/c2*1-7(2)5-6-9(8(3)11)10(12)13-4/h7-9,11H,5-6H2,1-4H3;5,8-9,11H,6H2,1-4H3/t2*8-,9-/m00/s1.
What are the key properties of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate has a molecular weight of 374.52 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate is sourced from PubChem (CID 158301061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).