oxepan-2-one;styrene

C14H18O2 — CID 129313990

IUPACoxepan-2-one;styrene
SMILESC=Cc1ccccc1.O=C1CCCCCO1
InChIInChI=1S/C8H8.C6H10O2/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-8-6/h2-7H,1H2;1-5H2
InChIKeyBQNSFNJYCHLSQP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.43
Rot. Bonds1

About oxepan-2-one;styrene

oxepan-2-one;styrene (PubChem CID 129313990) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is oxepan-2-one;styrene.

Molecular Properties

Compound Nameoxepan-2-one;styrene
PubChem CID129313990
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameoxepan-2-one;styrene
SMILESC=Cc1ccccc1.O=C1CCCCCO1
InChIInChI=1S/C8H8.C6H10O2/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-8-6/h2-7H,1H2;1-5H2
InChIKeyBQNSFNJYCHLSQP-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of oxepan-2-one;styrene?
The IUPAC name of oxepan-2-one;styrene (CID 129313990) is oxepan-2-one;styrene.
What is the SMILES notation for oxepan-2-one;styrene?
The canonical SMILES for oxepan-2-one;styrene is C=Cc1ccccc1.O=C1CCCCCO1.
What is the InChIKey of oxepan-2-one;styrene?
The InChIKey is BQNSFNJYCHLSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H10O2/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-8-6/h2-7H,1H2;1-5H2.
What are the key properties of oxepan-2-one;styrene?
oxepan-2-one;styrene has a molecular weight of 218.30 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one;styrene is sourced from PubChem (CID 129313990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).