3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

C15H28O5 — CID 134836601

IUPAC3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESC[C@H](O)CCCCC[C@H]1OC(C)(C)O[C@H]1CCC(=O)O
InChIInChI=1S/C15H28O5/c1-11(16)7-5-4-6-8-12-13(9-10-14(17)18)20-15(2,3)19-12/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t11-,12+,13-/m0/s1
InChIKeyXDEXPLHNGNJJJE-XQQFMLRXSA-N
MW288.38 g/mol
LogP2.70
Rot. Bonds9

About 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 134836601) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID134836601
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESC[C@H](O)CCCCC[C@H]1OC(C)(C)O[C@H]1CCC(=O)O
InChIInChI=1S/C15H28O5/c1-11(16)7-5-4-6-8-12-13(9-10-14(17)18)20-15(2,3)19-12/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t11-,12+,13-/m0/s1
InChIKeyXDEXPLHNGNJJJE-XQQFMLRXSA-N
XLogP2.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (CID 134836601) is 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is C[C@H](O)CCCCC[C@H]1OC(C)(C)O[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is XDEXPLHNGNJJJE-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H28O5/c1-11(16)7-5-4-6-8-12-13(9-10-14(17)18)20-15(2,3)19-12/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t11-,12+,13-/m0/s1.
What are the key properties of 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 288.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 134836601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).