4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one

C16H26O7 — CID 140532732

IUPAC4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(O)COCCOCC(O)C(O)C(=O)C(=C)C
InChIInChI=1S/C16H26O7/c1-10(2)13(18)7-12(17)8-22-5-6-23-9-14(19)16(21)15(20)11(3)4/h12,14,16-17,19,21H,1,3,5-9H2,2,4H3
InChIKeyIVQZWYPTTAQUAN-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.22
Rot. Bonds13

About 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one

4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one (PubChem CID 140532732) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one
PubChem CID140532732
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(O)COCCOCC(O)C(O)C(=O)C(=C)C
InChIInChI=1S/C16H26O7/c1-10(2)13(18)7-12(17)8-22-5-6-23-9-14(19)16(21)15(20)11(3)4/h12,14,16-17,19,21H,1,3,5-9H2,2,4H3
InChIKeyIVQZWYPTTAQUAN-UHFFFAOYSA-N
XLogP-0.22
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one?
The IUPAC name of 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one (CID 140532732) is 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one.
What is the SMILES notation for 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one?
The canonical SMILES for 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one is C=C(C)C(=O)CC(O)COCCOCC(O)C(O)C(=O)C(=C)C.
What is the InChIKey of 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one?
The InChIKey is IVQZWYPTTAQUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-10(2)13(18)7-12(17)8-22-5-6-23-9-14(19)16(21)15(20)11(3)4/h12,14,16-17,19,21H,1,3,5-9H2,2,4H3.
What are the key properties of 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one?
4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one has a molecular weight of 330.38 g/mol, XLogP of -0.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one is sourced from PubChem (CID 140532732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).