[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate

C22H30O6 — CID 11502004

IUPAC[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate
SMILESCC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C
InChIInChI=1S/C22H30O6/c1-14(2)19(15(3)4)10-7-17-11-22(12-23,28-21(17)26)13-27-20(25)16-5-8-18(24)9-6-16/h5-9,14-15,19,23-24H,10-13H2,1-4H3/b17-7-
InChIKeyYQMGTUAKPTUCGH-IDUWFGFVSA-N
MW390.48 g/mol
LogP3.47
Rot. Bonds8

About [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate

[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 11502004) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate
PubChem CID11502004
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate
SMILESCC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C
InChIInChI=1S/C22H30O6/c1-14(2)19(15(3)4)10-7-17-11-22(12-23,28-21(17)26)13-27-20(25)16-5-8-18(24)9-6-16/h5-9,14-15,19,23-24H,10-13H2,1-4H3/b17-7-
InChIKeyYQMGTUAKPTUCGH-IDUWFGFVSA-N
XLogP3.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate (CID 11502004) is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate is CC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is YQMGTUAKPTUCGH-IDUWFGFVSA-N. The full InChI is InChI=1S/C22H30O6/c1-14(2)19(15(3)4)10-7-17-11-22(12-23,28-21(17)26)13-27-20(25)16-5-8-18(24)9-6-16/h5-9,14-15,19,23-24H,10-13H2,1-4H3/b17-7-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate?
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 390.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 11502004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).