methyl (2S)-2-hexoxypropanoate

C10H20O3 — CID 103337819

IUPACmethyl (2S)-2-hexoxypropanoate
SMILESCCCCCCO[C@@H](C)C(=O)OC
InChIInChI=1S/C10H20O3/c1-4-5-6-7-8-13-9(2)10(11)12-3/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyMRPUOALAZGXRHN-VIFPVBQESA-N
MW188.27 g/mol
LogP2.14
Rot. Bonds7

About methyl (2S)-2-hexoxypropanoate

methyl (2S)-2-hexoxypropanoate (PubChem CID 103337819) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl (2S)-2-hexoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hexoxypropanoate
PubChem CID103337819
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namemethyl (2S)-2-hexoxypropanoate
SMILESCCCCCCO[C@@H](C)C(=O)OC
InChIInChI=1S/C10H20O3/c1-4-5-6-7-8-13-9(2)10(11)12-3/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyMRPUOALAZGXRHN-VIFPVBQESA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-hexoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-dodecoxypropanoate
CID 86244254
ethyl 2-nonoxypropanoate
CID 88680880
2-pentoxypropanamide
CID 62900296
methyl (2R)-2-(2-butoxyethoxy)propanoate
CID 103337806
tert-butyl 2-heptoxypropanoate
CID 66337184
methyl 2-hydroxy-3-octadecoxybutanoate
CID 175428260
(2S)-2-heptoxypropanoic acid
CID 22301798
3-pentoxybutan-2-one
CID 43801294
azane;methyl tetradecyl carbonate
CID 118914581
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
heptyl 2-ethoxypropanoate
CID 175702782
methyl 2-(2-hydroxyethoxy)propanoate
CID 15099863

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hexoxypropanoate?
The IUPAC name of methyl (2S)-2-hexoxypropanoate (CID 103337819) is methyl (2S)-2-hexoxypropanoate.
What is the SMILES notation for methyl (2S)-2-hexoxypropanoate?
The canonical SMILES for methyl (2S)-2-hexoxypropanoate is CCCCCCO[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-hexoxypropanoate?
The InChIKey is MRPUOALAZGXRHN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-6-7-8-13-9(2)10(11)12-3/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-hexoxypropanoate?
methyl (2S)-2-hexoxypropanoate has a molecular weight of 188.27 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hexoxypropanoate is sourced from PubChem (CID 103337819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).