butane-2,3-diol;pentyl propanoate

C12H26O4 — CID 21327819

IUPACbutane-2,3-diol;pentyl propanoate
SMILESCC(O)C(C)O.CCCCCOC(=O)CC
InChIInChI=1S/C8H16O2.C4H10O2/c1-3-5-6-7-10-8(9)4-2;1-3(5)4(2)6/h3-7H2,1-2H3;3-6H,1-2H3
InChIKeyNPRTZRZKJICPKZ-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.88
Rot. Bonds6

About butane-2,3-diol;pentyl propanoate

butane-2,3-diol;pentyl propanoate (PubChem CID 21327819) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is butane-2,3-diol;pentyl propanoate.

Molecular Properties

Compound Namebutane-2,3-diol;pentyl propanoate
PubChem CID21327819
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Namebutane-2,3-diol;pentyl propanoate
SMILESCC(O)C(C)O.CCCCCOC(=O)CC
InChIInChI=1S/C8H16O2.C4H10O2/c1-3-5-6-7-10-8(9)4-2;1-3(5)4(2)6/h3-7H2,1-2H3;3-6H,1-2H3
InChIKeyNPRTZRZKJICPKZ-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.88
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

pentyl propanoate;hydrofluoride
CID 174645674
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
octyl propanoate;propanoic acid
CID 87090257
14-propanoyloxytetradecyl propanoate
CID 100931915
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
dodecyl 3-hydroxybutanoate
CID 18955122
azane;dodecyl propanoate;propanoic acid
CID 87327250
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
nonyl 3-methylbutanoate
CID 5463914
5,5-dimethyldecyl propanoate
CID 155717972
[(E)-hexadec-5-enyl] propanoate
CID 23434883
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624

Frequently Asked Questions

What is the IUPAC name of butane-2,3-diol;pentyl propanoate?
The IUPAC name of butane-2,3-diol;pentyl propanoate (CID 21327819) is butane-2,3-diol;pentyl propanoate.
What is the SMILES notation for butane-2,3-diol;pentyl propanoate?
The canonical SMILES for butane-2,3-diol;pentyl propanoate is CC(O)C(C)O.CCCCCOC(=O)CC.
What is the InChIKey of butane-2,3-diol;pentyl propanoate?
The InChIKey is NPRTZRZKJICPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H10O2/c1-3-5-6-7-10-8(9)4-2;1-3(5)4(2)6/h3-7H2,1-2H3;3-6H,1-2H3.
What are the key properties of butane-2,3-diol;pentyl propanoate?
butane-2,3-diol;pentyl propanoate has a molecular weight of 234.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-diol;pentyl propanoate is sourced from PubChem (CID 21327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).