propyl 3-propoxybutanoate

C10H20O3 — CID 175273522

IUPACpropyl 3-propoxybutanoate
SMILESCCCOC(=O)CC(C)OCCC
InChIInChI=1S/C10H20O3/c1-4-6-12-9(3)8-10(11)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyQRYKKJBYCRBWCD-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.14
Rot. Bonds7

About propyl 3-propoxybutanoate

propyl 3-propoxybutanoate (PubChem CID 175273522) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is propyl 3-propoxybutanoate.

Molecular Properties

Compound Namepropyl 3-propoxybutanoate
PubChem CID175273522
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namepropyl 3-propoxybutanoate
SMILESCCCOC(=O)CC(C)OCCC
InChIInChI=1S/C10H20O3/c1-4-6-12-9(3)8-10(11)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyQRYKKJBYCRBWCD-UHFFFAOYSA-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

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Related Compounds

propyl 3-aminobutanoate
CID 43247954
2-methylidene-4-propoxypentanoic acid
CID 22065599
1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate
CID 118001057
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867
propyl 3-hydroxyhexanoate
CID 14915819
propyl 3-propylsulfanylbutanoate
CID 88902575
(2R)-2-amino-4-propoxypentanoic acid
CID 89091737
propyl N-[2-(2-hydroxyethoxy)propyl]carbamate
CID 54036136
propyl 5-propan-2-yloxypentanoate
CID 161272990
acetic acid;1-methoxy-2-propoxypropane
CID 159297729
methane;propyl butanoate
CID 157187060
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687

Frequently Asked Questions

What is the IUPAC name of propyl 3-propoxybutanoate?
The IUPAC name of propyl 3-propoxybutanoate (CID 175273522) is propyl 3-propoxybutanoate.
What is the SMILES notation for propyl 3-propoxybutanoate?
The canonical SMILES for propyl 3-propoxybutanoate is CCCOC(=O)CC(C)OCCC.
What is the InChIKey of propyl 3-propoxybutanoate?
The InChIKey is QRYKKJBYCRBWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-6-12-9(3)8-10(11)13-7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of propyl 3-propoxybutanoate?
propyl 3-propoxybutanoate 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 propyl 3-propoxybutanoate is sourced from PubChem (CID 175273522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).