2-acetyloxy-2-propyloctanoic acid

C13H24O4 — CID 175290994

IUPAC2-acetyloxy-2-propyloctanoic acid
SMILESCCCCCCC(CCC)(OC(C)=O)C(=O)O
InChIInChI=1S/C13H24O4/c1-4-6-7-8-10-13(9-5-2,12(15)16)17-11(3)14/h4-10H2,1-3H3,(H,15,16)
InChIKeyJVTWIXBIFMLUDJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.14
Rot. Bonds9

About 2-acetyloxy-2-propyloctanoic acid

2-acetyloxy-2-propyloctanoic acid (PubChem CID 175290994) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-acetyloxy-2-propyloctanoic acid.

Molecular Properties

Compound Name2-acetyloxy-2-propyloctanoic acid
PubChem CID175290994
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-acetyloxy-2-propyloctanoic acid
SMILESCCCCCCC(CCC)(OC(C)=O)C(=O)O
InChIInChI=1S/C13H24O4/c1-4-6-7-8-10-13(9-5-2,12(15)16)17-11(3)14/h4-10H2,1-3H3,(H,15,16)
InChIKeyJVTWIXBIFMLUDJ-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
3-acetyloxyundecan-3-yl acetate
CID 138404207
5-propyldecan-5-yl acetate
CID 172855546
(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
CID 151809666
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-acetamidooctan-2-yl acetate
CID 88542217
2,2-dimethyldocosanoic acid
CID 23471202
2-butoxy-2-propylpentanoic acid
CID 114989192
2-hexoxy-2-octylbutanedioic acid
CID 54422145

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-propyloctanoic acid?
The IUPAC name of 2-acetyloxy-2-propyloctanoic acid (CID 175290994) is 2-acetyloxy-2-propyloctanoic acid.
What is the SMILES notation for 2-acetyloxy-2-propyloctanoic acid?
The canonical SMILES for 2-acetyloxy-2-propyloctanoic acid is CCCCCCC(CCC)(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-propyloctanoic acid?
The InChIKey is JVTWIXBIFMLUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-6-7-8-10-13(9-5-2,12(15)16)17-11(3)14/h4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-acetyloxy-2-propyloctanoic acid?
2-acetyloxy-2-propyloctanoic acid has a molecular weight of 244.33 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-propyloctanoic acid is sourced from PubChem (CID 175290994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).