butyl 2-hydroxypropanoate;cyclohexanone

C13H24O4 — CID 163741841

IUPACbutyl 2-hydroxypropanoate;cyclohexanone
SMILESCCCCOC(=O)C(C)O.O=C1CCCCC1
InChIInChI=1S/C7H14O3.C6H10O/c1-3-4-5-10-7(9)6(2)8;7-6-4-2-1-3-5-6/h6,8H,3-5H2,1-2H3;1-5H2
InChIKeyLILAVTZGYLYSLE-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.23
Rot. Bonds4

About butyl 2-hydroxypropanoate;cyclohexanone

butyl 2-hydroxypropanoate;cyclohexanone (PubChem CID 163741841) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl 2-hydroxypropanoate;cyclohexanone.

Molecular Properties

Compound Namebutyl 2-hydroxypropanoate;cyclohexanone
PubChem CID163741841
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namebutyl 2-hydroxypropanoate;cyclohexanone
SMILESCCCCOC(=O)C(C)O.O=C1CCCCC1
InChIInChI=1S/C7H14O3.C6H10O/c1-3-4-5-10-7(9)6(2)8;7-6-4-2-1-3-5-6/h6,8H,3-5H2,1-2H3;1-5H2
InChIKeyLILAVTZGYLYSLE-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanone;ethyl 2-hydroxypropanoate
CID 22290081
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
butyl 2-methylprop-2-enoate;cyclohexanone
CID 67714172
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
butanoic acid;butyl 2-hydroxypropanoate
CID 87633857
butyl 4-oxoazepane-1-carboxylate
CID 23137098
tetradecyl 2-hydroxypropanoate;tetradecyl tetradecanoate
CID 89266925
cyclohexanone;bis(propan-2-ol)
CID 163612877
4-ethoxybutyl 2-hydroxypropanoate
CID 151280591
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl 2-hydroxypropanoate
CID 56949346
2-(2-octoxyethoxy)ethyl 2-hydroxypropanoate
CID 122514665
butyl 2-hydroxypropanoate;oxolan-2-ylmethanol
CID 135389284

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxypropanoate;cyclohexanone?
The IUPAC name of butyl 2-hydroxypropanoate;cyclohexanone (CID 163741841) is butyl 2-hydroxypropanoate;cyclohexanone.
What is the SMILES notation for butyl 2-hydroxypropanoate;cyclohexanone?
The canonical SMILES for butyl 2-hydroxypropanoate;cyclohexanone is CCCCOC(=O)C(C)O.O=C1CCCCC1.
What is the InChIKey of butyl 2-hydroxypropanoate;cyclohexanone?
The InChIKey is LILAVTZGYLYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C6H10O/c1-3-4-5-10-7(9)6(2)8;7-6-4-2-1-3-5-6/h6,8H,3-5H2,1-2H3;1-5H2.
What are the key properties of butyl 2-hydroxypropanoate;cyclohexanone?
butyl 2-hydroxypropanoate;cyclohexanone has a molecular weight of 244.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxypropanoate;cyclohexanone is sourced from PubChem (CID 163741841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).