5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one

C18H29NO3 — CID 44580443

IUPAC5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one
SMILESCCCCCCCc1cc(CCCCC2CCC(=O)O2)on1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-9-15-14-17(22-19-15)11-8-7-10-16-12-13-18(20)21-16/h14,16H,2-13H2,1H3
InChIKeyDQGZGEWNLRIPHE-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.61
Rot. Bonds11

About 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one

5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one (PubChem CID 44580443) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one.

Molecular Properties

Compound Name5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one
PubChem CID44580443
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one
SMILESCCCCCCCc1cc(CCCCC2CCC(=O)O2)on1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-9-15-14-17(22-19-15)11-8-7-10-16-12-13-18(20)21-16/h14,16H,2-13H2,1H3
InChIKeyDQGZGEWNLRIPHE-UHFFFAOYSA-N
XLogP4.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
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 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one?
The IUPAC name of 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one (CID 44580443) is 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one.
What is the SMILES notation for 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one?
The canonical SMILES for 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one is CCCCCCCc1cc(CCCCC2CCC(=O)O2)on1.
What is the InChIKey of 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one?
The InChIKey is DQGZGEWNLRIPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-3-4-5-6-9-15-14-17(22-19-15)11-8-7-10-16-12-13-18(20)21-16/h14,16H,2-13H2,1H3.
What are the key properties of 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one?
5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one has a molecular weight of 307.43 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one is sourced from PubChem (CID 44580443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).