propyl 2-methyl-3-propoxypropanoate

C10H20O3 — CID 54511577

IUPACpropyl 2-methyl-3-propoxypropanoate
SMILESCCCOCC(C)C(=O)OCCC
InChIInChI=1S/C10H20O3/c1-4-6-12-8-9(3)10(11)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyYJMWHZSXTSLZNC-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.00
Rot. Bonds7

About propyl 2-methyl-3-propoxypropanoate

propyl 2-methyl-3-propoxypropanoate (PubChem CID 54511577) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is propyl 2-methyl-3-propoxypropanoate.

Molecular Properties

Compound Namepropyl 2-methyl-3-propoxypropanoate
PubChem CID54511577
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namepropyl 2-methyl-3-propoxypropanoate
SMILESCCCOCC(C)C(=O)OCCC
InChIInChI=1S/C10H20O3/c1-4-6-12-8-9(3)10(11)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyYJMWHZSXTSLZNC-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl (2R)-2-methylbutanoate
CID 86306230
ethyl 3-(2-methoxyethoxy)-2-methylpropanoate
CID 114997793
propyl 3-amino-2-methylpropanoate
CID 54192704
ethyl 3-(2-butoxyethoxy)-2-methylpropanoate
CID 115002806
propyl 2-methylhexanoate
CID 15464658
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785
propyl (2S)-2-chloropropanoate
CID 40565872
methyl 3-propoxy-2-(propoxymethyl)propanoate
CID 176614670
bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate
CID 101278934
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-3-propoxypropanoate?
The IUPAC name of propyl 2-methyl-3-propoxypropanoate (CID 54511577) is propyl 2-methyl-3-propoxypropanoate.
What is the SMILES notation for propyl 2-methyl-3-propoxypropanoate?
The canonical SMILES for propyl 2-methyl-3-propoxypropanoate is CCCOCC(C)C(=O)OCCC.
What is the InChIKey of propyl 2-methyl-3-propoxypropanoate?
The InChIKey is YJMWHZSXTSLZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-6-12-8-9(3)10(11)13-7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of propyl 2-methyl-3-propoxypropanoate?
propyl 2-methyl-3-propoxypropanoate has a molecular weight of 188.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-3-propoxypropanoate is sourced from PubChem (CID 54511577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).