(4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one

C12H20O3 — CID 139630458

IUPAC(4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one
SMILESCCCC/C=C/C(=O)[C@H](O)C(O)=C(C)C
InChIInChI=1S/C12H20O3/c1-4-5-6-7-8-10(13)12(15)11(14)9(2)3/h7-8,12,14-15H,4-6H2,1-3H3/b8-7+/t12-/m0/s1
InChIKeySLNISADTPMUTBX-GUOLPTJISA-N
MW212.29 g/mol
LogP2.51
Rot. Bonds6

About (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one

(4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one (PubChem CID 139630458) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one.

Molecular Properties

Compound Name(4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one
PubChem CID139630458
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one
SMILESCCCC/C=C/C(=O)[C@H](O)C(O)=C(C)C
InChIInChI=1S/C12H20O3/c1-4-5-6-7-8-10(13)12(15)11(14)9(2)3/h7-8,12,14-15H,4-6H2,1-3H3/b8-7+/t12-/m0/s1
InChIKeySLNISADTPMUTBX-GUOLPTJISA-N
XLogP2.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 12443340
Terrein
CID 6436830
2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1-propenyl)-
CID 5372499
4,5-Dihydroxy-3-prop-1-enylcyclopent-2-en-1-one
CID 324799
(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
CID 15098266
Isoterrein
CID 10909778
(4R,5R)-4,5-dihydroxy-3-prop-1-enylcyclopent-2-en-1-one
CID 126969296
4,5-Dihydroxy-2-propenylcyclopent-2-enone
CID 131236897
4,5-dihydroxy-3-[(Z)-prop-1-enyl]cyclopent-2-en-1-one
CID 21140778
(4S,5S)-4,5-dihydroxy-2-[(Z)-prop-1-enyl]cyclopent-2-en-1-one
CID 11423706
(2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one
CID 10397780
(4R,5R)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 12115039

Frequently Asked Questions

What is the IUPAC name of (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one?
The IUPAC name of (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one (CID 139630458) is (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one.
What is the SMILES notation for (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one?
The canonical SMILES for (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one is CCCC/C=C/C(=O)[C@H](O)C(O)=C(C)C.
What is the InChIKey of (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one?
The InChIKey is SLNISADTPMUTBX-GUOLPTJISA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-7-8-10(13)12(15)11(14)9(2)3/h7-8,12,14-15H,4-6H2,1-3H3/b8-7+/t12-/m0/s1.
What are the key properties of (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one?
(4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E)-3,4-dihydroxy-2-methylundeca-2,6-dien-5-one is sourced from PubChem (CID 139630458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).