[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate

C32H38O6 — CID 154693977

IUPAC[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate
SMILESCc1ccc(C#Cc2ccc(OCCCC(=O)OCC3(CO)C/C(=C\CCCC(C)C)C(=O)O3)cc2)cc1
InChIInChI=1S/C32H38O6/c1-24(2)7-4-5-8-28-21-32(22-33,38-31(28)35)23-37-30(34)9-6-20-36-29-18-16-27(17-19-29)15-14-26-12-10-25(3)11-13-26/h8,10-13,16-19,24,33H,4-7,9,20-23H2,1-3H3/b28-8+
InChIKeyVFIWZTLOFICSSI-YLKCYHHESA-N
MW518.65 g/mol
LogP5.53
Rot. Bonds12

About [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate

[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate (PubChem CID 154693977) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate
PubChem CID154693977
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate
SMILESCc1ccc(C#Cc2ccc(OCCCC(=O)OCC3(CO)C/C(=C\CCCC(C)C)C(=O)O3)cc2)cc1
InChIInChI=1S/C32H38O6/c1-24(2)7-4-5-8-28-21-32(22-33,38-31(28)35)23-37-30(34)9-6-20-36-29-18-16-27(17-19-29)15-14-26-12-10-25(3)11-13-26/h8,10-13,16-19,24,33H,4-7,9,20-23H2,1-3H3/b28-8+
InChIKeyVFIWZTLOFICSSI-YLKCYHHESA-N
XLogP5.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
CID 154693954
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
CID 154693907
N-(2-methoxyethoxy)-4-(4-methylphenoxy)butanamide
CID 79676685
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718
3-[4-(4-methylphenyl)phenoxy]propanehydrazide
CID 63568541
ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate
CID 139251225
N-(1-hydroxy-4-methylpentan-2-yl)-4-(4-methylphenoxy)butanamide
CID 61247500

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate (CID 154693977) is [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate is Cc1ccc(C#Cc2ccc(OCCCC(=O)OCC3(CO)C/C(=C\CCCC(C)C)C(=O)O3)cc2)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate?
The InChIKey is VFIWZTLOFICSSI-YLKCYHHESA-N. The full InChI is InChI=1S/C32H38O6/c1-24(2)7-4-5-8-28-21-32(22-33,38-31(28)35)23-37-30(34)9-6-20-36-29-18-16-27(17-19-29)15-14-26-12-10-25(3)11-13-26/h8,10-13,16-19,24,33H,4-7,9,20-23H2,1-3H3/b28-8+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate?
[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate has a molecular weight of 518.65 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate is sourced from PubChem (CID 154693977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).