ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate

C14H23NO4 — CID 54392612

IUPACethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate
SMILESCCOC(=O)C1C(O)COC1CCCCCCC#N
InChIInChI=1S/C14H23NO4/c1-2-18-14(17)13-11(16)10-19-12(13)8-6-4-3-5-7-9-15/h11-13,16H,2-8,10H2,1H3
InChIKeyVHSOIWCWIIGHSU-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.79
Rot. Bonds8

About ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate

ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate (PubChem CID 54392612) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate
PubChem CID54392612
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate
SMILESCCOC(=O)C1C(O)COC1CCCCCCC#N
InChIInChI=1S/C14H23NO4/c1-2-18-14(17)13-11(16)10-19-12(13)8-6-4-3-5-7-9-15/h11-13,16H,2-8,10H2,1H3
InChIKeyVHSOIWCWIIGHSU-UHFFFAOYSA-N
XLogP1.79
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 11030843
(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
CID 15379000
trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid
CID 71580963
(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
CID 23427905
amphiasterin B4
CID 25259001
(2R*,4S*)-2-((1'S*)-hydroxy-4'-methylpentyl)-4-(hydroxymethyl)butanolide
CID 38350557
5-hydroxymethyl-3-(1,7-dihydroxy-6-methyloctyl)dihydrofuran-2(3H)-one
CID 170990817
(4S,5S)-4-hydroxy-5-[(2R,3S)-3-methoxy-4-methylpentan-2-yl]oxolan-2-one
CID 16758533
methyl (1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentanecarboxylate
CID 86575783
5-(Hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one
CID 23930375
(3S,4S,5R)-5-heptadecyl-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 102572142
5-(Hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one
CID 23872094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate?
The IUPAC name of ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate (CID 54392612) is ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate.
What is the SMILES notation for ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate?
The canonical SMILES for ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate is CCOC(=O)C1C(O)COC1CCCCCCC#N.
What is the InChIKey of ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate?
The InChIKey is VHSOIWCWIIGHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-2-18-14(17)13-11(16)10-19-12(13)8-6-4-3-5-7-9-15/h11-13,16H,2-8,10H2,1H3.
What are the key properties of ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate?
ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate is sourced from PubChem (CID 54392612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).