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

C22H30O5 — CID 5470629

IUPAC[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate
SMILESCC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)C(C)C
InChIInChI=1S/C22H30O5/c1-15(2)19(16(3)4)11-10-18-12-22(13-23,27-21(18)25)14-26-20(24)17-8-6-5-7-9-17/h5-10,15-16,19,23H,11-14H2,1-4H3/b18-10-
InChIKeyLBUKYFWZBTXWFE-ZDLGFXPLSA-N
MW374.48 g/mol
LogP3.77
Rot. Bonds8

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

[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 5470629) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate
PubChem CID5470629
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate
SMILESCC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)C(C)C
InChIInChI=1S/C22H30O5/c1-15(2)19(16(3)4)11-10-18-12-22(13-23,27-21(18)25)14-26-20(24)17-8-6-5-7-9-17/h5-10,15-16,19,23H,11-14H2,1-4H3/b18-10-
InChIKeyLBUKYFWZBTXWFE-ZDLGFXPLSA-N
XLogP3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate (CID 5470629) is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate is CC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccccc2)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 benzoate?
The InChIKey is LBUKYFWZBTXWFE-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H30O5/c1-15(2)19(16(3)4)11-10-18-12-22(13-23,27-21(18)25)14-26-20(24)17-8-6-5-7-9-17/h5-10,15-16,19,23H,11-14H2,1-4H3/b18-10-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate?
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 374.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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 benzoate is sourced from PubChem (CID 5470629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).