4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile

C14H23NO3 — CID 13257340

IUPAC4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile
SMILESCCCCCC1(C#N)C(=O)OC(C)(C)CC1(C)O
InChIInChI=1S/C14H23NO3/c1-5-6-7-8-14(10-15)11(16)18-12(2,3)9-13(14,4)17/h17H,5-9H2,1-4H3
InChIKeyIHAJKDBYLGPWNG-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.55
Rot. Bonds4

About 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile

4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile (PubChem CID 13257340) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile
PubChem CID13257340
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile
SMILESCCCCCC1(C#N)C(=O)OC(C)(C)CC1(C)O
InChIInChI=1S/C14H23NO3/c1-5-6-7-8-14(10-15)11(16)18-12(2,3)9-13(14,4)17/h17H,5-9H2,1-4H3
InChIKeyIHAJKDBYLGPWNG-UHFFFAOYSA-N
XLogP2.55
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile
CID 13257339
4-hydroxy-4,5,5-trimethyl-2-oxo-3-propyloxolane-3-carbonitrile
CID 13115559
4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile
CID 13115552
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
hexane;1,3,5-trimethylcyclohexane-1,3,5-triol
CID 175548282
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
3-hexyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928233
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile?
The IUPAC name of 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile (CID 13257340) is 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile?
The canonical SMILES for 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile is CCCCCC1(C#N)C(=O)OC(C)(C)CC1(C)O.
What is the InChIKey of 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile?
The InChIKey is IHAJKDBYLGPWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-7-8-14(10-15)11(16)18-12(2,3)9-13(14,4)17/h17H,5-9H2,1-4H3.
What are the key properties of 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile?
4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile has a molecular weight of 253.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile is sourced from PubChem (CID 13257340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).