[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate

C21H28O5 — CID 44562097

IUPAC[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2C)OC1=O
InChIInChI=1S/C21H28O5/c1-3-4-5-6-7-11-17-13-21(14-22,26-19(17)23)15-25-20(24)18-12-9-8-10-16(18)2/h8-12,22H,3-7,13-15H2,1-2H3/b17-11-
InChIKeyKHWLSWOFWKMXML-BOPFTXTBSA-N
MW360.45 g/mol
LogP3.73
Rot. Bonds9

About [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate

[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate (PubChem CID 44562097) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
PubChem CID44562097
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2C)OC1=O
InChIInChI=1S/C21H28O5/c1-3-4-5-6-7-11-17-13-21(14-22,26-19(17)23)15-25-20(24)18-12-9-8-10-16(18)2/h8-12,22H,3-7,13-15H2,1-2H3/b17-11-
InChIKeyKHWLSWOFWKMXML-BOPFTXTBSA-N
XLogP3.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.73
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

[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
CID 11646765
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 118725644
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064
tridecyl 2-methylbenzoate
CID 530568
[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
CID 25052844
methyl 3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 67615220
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate?
The IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate (CID 44562097) is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate?
The canonical SMILES for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate is CCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2C)OC1=O.
What is the InChIKey of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate?
The InChIKey is KHWLSWOFWKMXML-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H28O5/c1-3-4-5-6-7-11-17-13-21(14-22,26-19(17)23)15-25-20(24)18-12-9-8-10-16(18)2/h8-12,22H,3-7,13-15H2,1-2H3/b17-11-.
What are the key properties of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate?
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate has a molecular weight of 360.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 44562097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).