4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid

C14H24O7 — CID 87325946

IUPAC4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid
SMILESCCCCC(O)CC(=O)OCCC(=O)OCCCC(=O)O
InChIInChI=1S/C14H24O7/c1-2-3-5-11(15)10-14(19)21-9-7-13(18)20-8-4-6-12(16)17/h11,15H,2-10H2,1H3,(H,16,17)
InChIKeyYYKFUHOBAITZQZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.27
Rot. Bonds12

About 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid

4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid (PubChem CID 87325946) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid
PubChem CID87325946
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid
SMILESCCCCC(O)CC(=O)OCCC(=O)OCCCC(=O)O
InChIInChI=1S/C14H24O7/c1-2-3-5-11(15)10-14(19)21-9-7-13(18)20-8-4-6-12(16)17/h11,15H,2-10H2,1H3,(H,16,17)
InChIKeyYYKFUHOBAITZQZ-UHFFFAOYSA-N
XLogP1.27
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyhexanoyloxy)pentanoic acid
CID 175180536
8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
CID 25213452
octadecyl 3-hydroxydocosanoate
CID 139650749
2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid
CID 118438002
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid
CID 91323012
butyl butanoate;hexanedioic acid
CID 175231996
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
decanedioic acid;dibutyl hexanedioate
CID 126582409
octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
CID 158538063
octadecyl 3,7-dihydroxyheptanoate
CID 174306119
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid?
The IUPAC name of 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid (CID 87325946) is 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid.
What is the SMILES notation for 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid?
The canonical SMILES for 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid is CCCCC(O)CC(=O)OCCC(=O)OCCCC(=O)O.
What is the InChIKey of 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid?
The InChIKey is YYKFUHOBAITZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O7/c1-2-3-5-11(15)10-14(19)21-9-7-13(18)20-8-4-6-12(16)17/h11,15H,2-10H2,1H3,(H,16,17).
What are the key properties of 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid?
4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid has a molecular weight of 304.34 g/mol, XLogP of 1.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid is sourced from PubChem (CID 87325946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).