[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate

C16H26O6 — CID 140807532

IUPAC[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)(OC(=O)C(=C)C)C(O)(CC)CC
InChIInChI=1S/C16H26O6/c1-7-15(20,8-2)16(9-10-17,21-13(18)11(3)4)22-14(19)12(5)6/h17,20H,3,5,7-10H2,1-2,4,6H3
InChIKeyWAFYPPWNKVNVIV-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.85
Rot. Bonds9

About [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate

[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate (PubChem CID 140807532) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
PubChem CID140807532
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)(OC(=O)C(=C)C)C(O)(CC)CC
InChIInChI=1S/C16H26O6/c1-7-15(20,8-2)16(9-10-17,21-13(18)11(3)4)22-14(19)12(5)6/h17,20H,3,5,7-10H2,1-2,4,6H3
InChIKeyWAFYPPWNKVNVIV-UHFFFAOYSA-N
XLogP1.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate (CID 140807532) is [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCO)(OC(=O)C(=C)C)C(O)(CC)CC.
What is the InChIKey of [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
The InChIKey is WAFYPPWNKVNVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-7-15(20,8-2)16(9-10-17,21-13(18)11(3)4)22-14(19)12(5)6/h17,20H,3,5,7-10H2,1-2,4,6H3.
What are the key properties of [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140807532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).