propyl butanoate;tridecane-1,13-diol

C20H42O4 — CID 175114899

IUPACpropyl butanoate;tridecane-1,13-diol
SMILESCCCOC(=O)CCC.OCCCCCCCCCCCCCO
InChIInChI=1S/C13H28O2.C7H14O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;1-3-5-7(8)9-6-4-2/h14-15H,1-13H2;3-6H2,1-2H3
InChIKeyZTXCWBWADVWTOU-UHFFFAOYSA-N
MW346.55 g/mol
LogP5.00
Rot. Bonds16

About propyl butanoate;tridecane-1,13-diol

propyl butanoate;tridecane-1,13-diol (PubChem CID 175114899) has the molecular formula C20H42O4 and a molecular weight of 346.55 g/mol. Its IUPAC name is propyl butanoate;tridecane-1,13-diol.

Molecular Properties

Compound Namepropyl butanoate;tridecane-1,13-diol
PubChem CID175114899
Molecular FormulaC20H42O4
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Namepropyl butanoate;tridecane-1,13-diol
SMILESCCCOC(=O)CCC.OCCCCCCCCCCCCCO
InChIInChI=1S/C13H28O2.C7H14O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;1-3-5-7(8)9-6-4-2/h14-15H,1-13H2;3-6H2,1-2H3
InChIKeyZTXCWBWADVWTOU-UHFFFAOYSA-N
XLogP5.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.55
LogP ≤ 55.00
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

methane;propyl butanoate
CID 157187060
propyl 3-hydroxypropanoate
CID 12778693
ethane-1,2-diol;propyl octadecanoate
CID 87479973
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
34-hydroxytetratriacontyl dodecanoate
CID 166097619

Frequently Asked Questions

What is the IUPAC name of propyl butanoate;tridecane-1,13-diol?
The IUPAC name of propyl butanoate;tridecane-1,13-diol (CID 175114899) is propyl butanoate;tridecane-1,13-diol.
What is the SMILES notation for propyl butanoate;tridecane-1,13-diol?
The canonical SMILES for propyl butanoate;tridecane-1,13-diol is CCCOC(=O)CCC.OCCCCCCCCCCCCCO.
What is the InChIKey of propyl butanoate;tridecane-1,13-diol?
The InChIKey is ZTXCWBWADVWTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2.C7H14O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;1-3-5-7(8)9-6-4-2/h14-15H,1-13H2;3-6H2,1-2H3.
What are the key properties of propyl butanoate;tridecane-1,13-diol?
propyl butanoate;tridecane-1,13-diol has a molecular weight of 346.55 g/mol, XLogP of 5.00, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl butanoate;tridecane-1,13-diol is sourced from PubChem (CID 175114899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).