[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate

C20H32O5 — CID 25052844

IUPAC[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(CO)C/C(=C\C2CCCCC2)C(=O)O1
InChIInChI=1S/C20H32O5/c1-2-3-4-8-11-18(22)24-15-20(14-21)13-17(19(23)25-20)12-16-9-6-5-7-10-16/h12,16,21H,2-11,13-15H2,1H3/b17-12+
InChIKeyYOHGGNOICHXJBN-SFQUDFHCSA-N
MW352.47 g/mol
LogP3.68
Rot. Bonds9

About [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate

[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate (PubChem CID 25052844) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate.

Molecular Properties

Compound Name[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
PubChem CID25052844
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(CO)C/C(=C\C2CCCCC2)C(=O)O1
InChIInChI=1S/C20H32O5/c1-2-3-4-8-11-18(22)24-15-20(14-21)13-17(19(23)25-20)12-16-9-6-5-7-10-16/h12,16,21H,2-11,13-15H2,1H3/b17-12+
InChIKeyYOHGGNOICHXJBN-SFQUDFHCSA-N
XLogP3.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
CID 11646765
[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 118725644
[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
CID 129364425
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
CID 101041814
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate
CID 155395454
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The IUPAC name of [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate (CID 25052844) is [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate.
What is the SMILES notation for [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The canonical SMILES for [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate is CCCCCCC(=O)OCC1(CO)C/C(=C\C2CCCCC2)C(=O)O1.
What is the InChIKey of [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The InChIKey is YOHGGNOICHXJBN-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-8-11-18(22)24-15-20(14-21)13-17(19(23)25-20)12-16-9-6-5-7-10-16/h12,16,21H,2-11,13-15H2,1H3/b17-12+.
What are the key properties of [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate has a molecular weight of 352.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate is sourced from PubChem (CID 25052844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).