butyl prop-2-enoate;oxepan-2-one

C13H22O4 — CID 66771653

IUPACbutyl prop-2-enoate;oxepan-2-one
SMILESC=CC(=O)OCCCC.O=C1CCCCCO1
InChIInChI=1S/C7H12O2.C6H10O2/c1-3-5-6-9-7(8)4-2;7-6-4-2-1-3-5-8-6/h4H,2-3,5-6H2,1H3;1-5H2
InChIKeyKQAZXZJZOOTKEU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds4

About butyl prop-2-enoate;oxepan-2-one

butyl prop-2-enoate;oxepan-2-one (PubChem CID 66771653) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is butyl prop-2-enoate;oxepan-2-one.

Molecular Properties

Compound Namebutyl prop-2-enoate;oxepan-2-one
PubChem CID66771653
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namebutyl prop-2-enoate;oxepan-2-one
SMILESC=CC(=O)OCCCC.O=C1CCCCCO1
InChIInChI=1S/C7H12O2.C6H10O2/c1-3-5-6-9-7(8)4-2;7-6-4-2-1-3-5-8-6/h4H,2-3,5-6H2,1H3;1-5H2
InChIKeyKQAZXZJZOOTKEU-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;oxepan-2-one?
The IUPAC name of butyl prop-2-enoate;oxepan-2-one (CID 66771653) is butyl prop-2-enoate;oxepan-2-one.
What is the SMILES notation for butyl prop-2-enoate;oxepan-2-one?
The canonical SMILES for butyl prop-2-enoate;oxepan-2-one is C=CC(=O)OCCCC.O=C1CCCCCO1.
What is the InChIKey of butyl prop-2-enoate;oxepan-2-one?
The InChIKey is KQAZXZJZOOTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O2/c1-3-5-6-9-7(8)4-2;7-6-4-2-1-3-5-8-6/h4H,2-3,5-6H2,1H3;1-5H2.
What are the key properties of butyl prop-2-enoate;oxepan-2-one?
butyl prop-2-enoate;oxepan-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;oxepan-2-one is sourced from PubChem (CID 66771653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).