2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one

C16H26O3 — CID 10730485

IUPAC2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one
SMILESCC1=C(CCCCOC2CCCCO2)CCCC1=O
InChIInChI=1S/C16H26O3/c1-13-14(8-6-9-15(13)17)7-2-4-11-18-16-10-3-5-12-19-16/h16H,2-12H2,1H3
InChIKeyNJDPGAQHGDRIIL-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.77
Rot. Bonds6

About 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one

2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one (PubChem CID 10730485) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one
PubChem CID10730485
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one
SMILESCC1=C(CCCCOC2CCCCO2)CCCC1=O
InChIInChI=1S/C16H26O3/c1-13-14(8-6-9-15(13)17)7-2-4-11-18-16-10-3-5-12-19-16/h16H,2-12H2,1H3
InChIKeyNJDPGAQHGDRIIL-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
The IUPAC name of 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one (CID 10730485) is 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one is CC1=C(CCCCOC2CCCCO2)CCCC1=O.
What is the InChIKey of 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
The InChIKey is NJDPGAQHGDRIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-13-14(8-6-9-15(13)17)7-2-4-11-18-16-10-3-5-12-19-16/h16H,2-12H2,1H3.
What are the key properties of 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10730485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).