[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate

C20H34O5 — CID 5470634

IUPAC[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)C(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)C(C)C
InChIInChI=1S/C20H34O5/c1-13(2)16(14(3)4)9-8-15-10-20(11-21,25-17(15)22)12-24-18(23)19(5,6)7/h8,13-14,16,21H,9-12H2,1-7H3/b15-8+
InChIKeySDADZOKIHXSRSR-OVCLIPMQSA-N
MW354.49 g/mol
LogP3.50
Rot. Bonds7

About [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate

[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 5470634) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID5470634
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)C(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)C(C)C
InChIInChI=1S/C20H34O5/c1-13(2)16(14(3)4)9-8-15-10-20(11-21,25-17(15)22)12-24-18(23)19(5,6)7/h8,13-14,16,21H,9-12H2,1-7H3/b15-8+
InChIKeySDADZOKIHXSRSR-OVCLIPMQSA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.50
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 [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 5470634) is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)C(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)C(C)C.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SDADZOKIHXSRSR-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H34O5/c1-13(2)16(14(3)4)9-8-15-10-20(11-21,25-17(15)22)12-24-18(23)19(5,6)7/h8,13-14,16,21H,9-12H2,1-7H3/b15-8+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 354.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 5470634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).