2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate

C15H28O3 — CID 89086693

IUPAC2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate
SMILESCC(C)=CC(CO)(C(=O)OCC(C)C)C(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(2)8-15(10-16,14(5,6)7)13(17)18-9-12(3)4/h8,12,16H,9-10H2,1-7H3
InChIKeyWNHFWCRTNNPRBL-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.18
Rot. Bonds5

About 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate

2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate (PubChem CID 89086693) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate
PubChem CID89086693
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate
SMILESCC(C)=CC(CO)(C(=O)OCC(C)C)C(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(2)8-15(10-16,14(5,6)7)13(17)18-9-12(3)4/h8,12,16H,9-10H2,1-7H3
InChIKeyWNHFWCRTNNPRBL-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate?
The IUPAC name of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate (CID 89086693) is 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate.
What is the SMILES notation for 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate?
The canonical SMILES for 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate is CC(C)=CC(CO)(C(=O)OCC(C)C)C(C)(C)C.
What is the InChIKey of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate?
The InChIKey is WNHFWCRTNNPRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(2)8-15(10-16,14(5,6)7)13(17)18-9-12(3)4/h8,12,16H,9-10H2,1-7H3.
What are the key properties of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate?
2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate has a molecular weight of 256.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate is sourced from PubChem (CID 89086693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).