4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate

C18H32O6 — CID 87733987

IUPAC4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate
SMILESCC(C)(C)OCCOC(=O)/C=C/C(=O)OC(C)(C)C(C)(C)CCO
InChIInChI=1S/C18H32O6/c1-16(2,3)23-13-12-22-14(20)8-9-15(21)24-18(6,7)17(4,5)10-11-19/h8-9,19H,10-13H2,1-7H3/b9-8+
InChIKeyOXSCZNDNOWWNTM-CMDGGOBGSA-N
MW344.45 g/mol
LogP2.63
Rot. Bonds9

About 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate

4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate (PubChem CID 87733987) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate
PubChem CID87733987
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate
SMILESCC(C)(C)OCCOC(=O)/C=C/C(=O)OC(C)(C)C(C)(C)CCO
InChIInChI=1S/C18H32O6/c1-16(2,3)23-13-12-22-14(20)8-9-15(21)24-18(6,7)17(4,5)10-11-19/h8-9,19H,10-13H2,1-7H3/b9-8+
InChIKeyOXSCZNDNOWWNTM-CMDGGOBGSA-N
XLogP2.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate (CID 87733987) is 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate is CC(C)(C)OCCOC(=O)/C=C/C(=O)OC(C)(C)C(C)(C)CCO.
What is the InChIKey of 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate?
The InChIKey is OXSCZNDNOWWNTM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H32O6/c1-16(2,3)23-13-12-22-14(20)8-9-15(21)24-18(6,7)17(4,5)10-11-19/h8-9,19H,10-13H2,1-7H3/b9-8+.
What are the key properties of 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate?
4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate has a molecular weight of 344.45 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-hydroxy-2,3,3-trimethylpentan-2-yl) 1-O-[2-[(2-methylpropan-2-yl)oxy]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 87733987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).