tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate

C14H24O4 — CID 54534013

IUPACtert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate
SMILESCC(=CC(=O)OC(C)(C)C)CCC(=O)C(C)(C)O
InChIInChI=1S/C14H24O4/c1-10(7-8-11(15)14(5,6)17)9-12(16)18-13(2,3)4/h9,17H,7-8H2,1-6H3
InChIKeyYYMXVPKRNWXCDS-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.39
Rot. Bonds5

About tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate

tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate (PubChem CID 54534013) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate
PubChem CID54534013
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate
SMILESCC(=CC(=O)OC(C)(C)C)CCC(=O)C(C)(C)O
InChIInChI=1S/C14H24O4/c1-10(7-8-11(15)14(5,6)17)9-12(16)18-13(2,3)4/h9,17H,7-8H2,1-6H3
InChIKeyYYMXVPKRNWXCDS-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate?
The IUPAC name of tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate (CID 54534013) is tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate.
What is the SMILES notation for tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate?
The canonical SMILES for tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate is CC(=CC(=O)OC(C)(C)C)CCC(=O)C(C)(C)O.
What is the InChIKey of tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate?
The InChIKey is YYMXVPKRNWXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(7-8-11(15)14(5,6)17)9-12(16)18-13(2,3)4/h9,17H,7-8H2,1-6H3.
What are the key properties of tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate?
tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate is sourced from PubChem (CID 54534013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).