oxepan-2-one;bis(pent-4-enoic acid)

C16H26O6 — CID 69026339

IUPACoxepan-2-one;bis(pent-4-enoic acid)
SMILESC=CCCC(=O)O.C=CCCC(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.2C5H8O2/c7-6-4-2-1-3-5-8-6;2*1-2-3-4-5(6)7/h1-5H2;2*2H,1,3-4H2,(H,6,7)
InChIKeyNMEAANYFOGMBRU-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.18
Rot. Bonds6

About oxepan-2-one;bis(pent-4-enoic acid)

oxepan-2-one;bis(pent-4-enoic acid) (PubChem CID 69026339) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is oxepan-2-one;bis(pent-4-enoic acid).

Molecular Properties

Compound Nameoxepan-2-one;bis(pent-4-enoic acid)
PubChem CID69026339
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameoxepan-2-one;bis(pent-4-enoic acid)
SMILESC=CCCC(=O)O.C=CCCC(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.2C5H8O2/c7-6-4-2-1-3-5-8-6;2*1-2-3-4-5(6)7/h1-5H2;2*2H,1,3-4H2,(H,6,7)
InChIKeyNMEAANYFOGMBRU-UHFFFAOYSA-N
XLogP3.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxepan-2-one;bis(pent-4-enoic acid)?
The IUPAC name of oxepan-2-one;bis(pent-4-enoic acid) (CID 69026339) is oxepan-2-one;bis(pent-4-enoic acid).
What is the SMILES notation for oxepan-2-one;bis(pent-4-enoic acid)?
The canonical SMILES for oxepan-2-one;bis(pent-4-enoic acid) is C=CCCC(=O)O.C=CCCC(=O)O.O=C1CCCCCO1.
What is the InChIKey of oxepan-2-one;bis(pent-4-enoic acid)?
The InChIKey is NMEAANYFOGMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.2C5H8O2/c7-6-4-2-1-3-5-8-6;2*1-2-3-4-5(6)7/h1-5H2;2*2H,1,3-4H2,(H,6,7).
What are the key properties of oxepan-2-one;bis(pent-4-enoic acid)?
oxepan-2-one;bis(pent-4-enoic acid) has a molecular weight of 314.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one;bis(pent-4-enoic acid) is sourced from PubChem (CID 69026339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).