propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate

C17H26O5 — CID 131844197

IUPACpropan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate
SMILESCC(=O)OC1CC(=O)C=C1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C17H26O5/c1-12(2)21-17(20)9-7-5-4-6-8-14-10-15(19)11-16(14)22-13(3)18/h10,12,16H,4-9,11H2,1-3H3
InChIKeyGNAJIKVRTNYGTE-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.11
Rot. Bonds9

About propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate

propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate (PubChem CID 131844197) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate
PubChem CID131844197
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namepropan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate
SMILESCC(=O)OC1CC(=O)C=C1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C17H26O5/c1-12(2)21-17(20)9-7-5-4-6-8-14-10-15(19)11-16(14)22-13(3)18/h10,12,16H,4-9,11H2,1-3H3
InChIKeyGNAJIKVRTNYGTE-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3016538
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CID 10131064
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CID 18314327
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
4-[tert-butyl(dimethyl)silyl]oxy-3-(7-hydroxyheptyl)cyclopent-2-en-1-one
CID 20513649
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
propan-2-yl 4-pyridin-4-ylbutanoate
CID 159454853
propan-2-yl 6-methylheptanoate
CID 23338189
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate (CID 131844197) is propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate is CC(=O)OC1CC(=O)C=C1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate?
The InChIKey is GNAJIKVRTNYGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-12(2)21-17(20)9-7-5-4-6-8-14-10-15(19)11-16(14)22-13(3)18/h10,12,16H,4-9,11H2,1-3H3.
What are the key properties of propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate?
propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate has a molecular weight of 310.39 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(5-acetyloxy-3-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 131844197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).