7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid

C17H24O6 — CID 18638697

IUPAC7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid
SMILESCCCCC#CC(=O)[C@H]1OC(=O)O[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C17H24O6/c1-2-3-4-7-10-13(18)16-14(22-17(21)23-16)11-8-5-6-9-12-15(19)20/h14,16H,2-6,8-9,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyYTOZKXFMQYLWFE-GOEBONIOSA-N
MW324.37 g/mol
LogP3.08
Rot. Bonds10

About 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid

7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid (PubChem CID 18638697) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid
PubChem CID18638697
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid
SMILESCCCCC#CC(=O)[C@H]1OC(=O)O[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C17H24O6/c1-2-3-4-7-10-13(18)16-14(22-17(21)23-16)11-8-5-6-9-12-15(19)20/h14,16H,2-6,8-9,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyYTOZKXFMQYLWFE-GOEBONIOSA-N
XLogP3.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid?
The IUPAC name of 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid (CID 18638697) is 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid.
What is the SMILES notation for 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid?
The canonical SMILES for 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid is CCCCC#CC(=O)[C@H]1OC(=O)O[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid?
The InChIKey is YTOZKXFMQYLWFE-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24O6/c1-2-3-4-7-10-13(18)16-14(22-17(21)23-16)11-8-5-6-9-12-15(19)20/h14,16H,2-6,8-9,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid?
7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid has a molecular weight of 324.37 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid is sourced from PubChem (CID 18638697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).