2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate

C12H22O4 — CID 57227227

IUPAC2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCC(O)CCCCO
InChIInChI=1S/C12H22O4/c1-9(2)10(3)12(15)16-8-11(14)6-4-5-7-13/h11,13-14H,4-8H2,1-3H3
InChIKeyBVTXZJPJBWFQHL-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.41
Rot. Bonds7

About 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate

2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate (PubChem CID 57227227) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate
PubChem CID57227227
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCC(O)CCCCO
InChIInChI=1S/C12H22O4/c1-9(2)10(3)12(15)16-8-11(14)6-4-5-7-13/h11,13-14H,4-8H2,1-3H3
InChIKeyBVTXZJPJBWFQHL-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate?
The IUPAC name of 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate (CID 57227227) is 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OCC(O)CCCCO.
What is the InChIKey of 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate?
The InChIKey is BVTXZJPJBWFQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)10(3)12(15)16-8-11(14)6-4-5-7-13/h11,13-14H,4-8H2,1-3H3.
What are the key properties of 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate?
2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxyhexyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 57227227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).