(E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one

C11H20O3 — CID 5365343

IUPAC(E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one
SMILESCC(=O)/C=C/C(O)(C(C)C)C(C)(C)O
InChIInChI=1S/C11H20O3/c1-8(2)11(14,10(4,5)13)7-6-9(3)12/h6-8,13-14H,1-5H3/b7-6+
InChIKeySLNUEJHZUWUPTL-VOTSOKGWSA-N
MW200.28 g/mol
LogP1.29
Rot. Bonds4

About (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one

(E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one (PubChem CID 5365343) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one
PubChem CID5365343
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one
SMILESCC(=O)/C=C/C(O)(C(C)C)C(C)(C)O
InChIInChI=1S/C11H20O3/c1-8(2)11(14,10(4,5)13)7-6-9(3)12/h6-8,13-14H,1-5H3/b7-6+
InChIKeySLNUEJHZUWUPTL-VOTSOKGWSA-N
XLogP1.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one?
The IUPAC name of (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one (CID 5365343) is (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one.
What is the SMILES notation for (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one?
The canonical SMILES for (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one is CC(=O)/C=C/C(O)(C(C)C)C(C)(C)O.
What is the InChIKey of (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one?
The InChIKey is SLNUEJHZUWUPTL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)11(14,10(4,5)13)7-6-9(3)12/h6-8,13-14H,1-5H3/b7-6+.
What are the key properties of (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one?
(E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one has a molecular weight of 200.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,6-dihydroxy-6-methyl-5-propan-2-ylhept-3-en-2-one is sourced from PubChem (CID 5365343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).