butyl butanoate;propane-1,2-diol

C11H24O4 — CID 159909381

IUPACbutyl butanoate;propane-1,2-diol
SMILESCC(O)CO.CCCCOC(=O)CCC
InChIInChI=1S/C8H16O2.C3H8O2/c1-3-5-7-10-8(9)6-4-2;1-3(5)2-4/h3-7H2,1-2H3;3-5H,2H2,1H3
InChIKeyNWZIMNRLDSVNAP-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.49
Rot. Bonds6

About butyl butanoate;propane-1,2-diol

butyl butanoate;propane-1,2-diol (PubChem CID 159909381) has the molecular formula C11H24O4 and a molecular weight of 220.31 g/mol. Its IUPAC name is butyl butanoate;propane-1,2-diol.

Molecular Properties

Compound Namebutyl butanoate;propane-1,2-diol
PubChem CID159909381
Molecular FormulaC11H24O4
Molecular Weight220.31 g/mol
Exact Mass220.17
IUPAC Namebutyl butanoate;propane-1,2-diol
SMILESCC(O)CO.CCCCOC(=O)CCC
InChIInChI=1S/C8H16O2.C3H8O2/c1-3-5-7-10-8(9)6-4-2;1-3(5)2-4/h3-7H2,1-2H3;3-5H,2H2,1H3
InChIKeyNWZIMNRLDSVNAP-UHFFFAOYSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol
CID 173437255
pentyl butanoate
CID 10890
butyl acetate;butyl butanoate;2-hydroxypropanoic acid
CID 174908523
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
butyl butanoate;hexanedioic acid
CID 175231996
butane;dodecyl butanoate
CID 91569021
dibutyl heptadecanedioate
CID 87117348
propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398
4-butanoyloxybutyl heptanoate
CID 176849500
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
butyl hexanoate;λ2-stannane
CID 174326470

Frequently Asked Questions

What is the IUPAC name of butyl butanoate;propane-1,2-diol?
The IUPAC name of butyl butanoate;propane-1,2-diol (CID 159909381) is butyl butanoate;propane-1,2-diol.
What is the SMILES notation for butyl butanoate;propane-1,2-diol?
The canonical SMILES for butyl butanoate;propane-1,2-diol is CC(O)CO.CCCCOC(=O)CCC.
What is the InChIKey of butyl butanoate;propane-1,2-diol?
The InChIKey is NWZIMNRLDSVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C3H8O2/c1-3-5-7-10-8(9)6-4-2;1-3(5)2-4/h3-7H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of butyl butanoate;propane-1,2-diol?
butyl butanoate;propane-1,2-diol has a molecular weight of 220.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl butanoate;propane-1,2-diol is sourced from PubChem (CID 159909381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).