(E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one

C33H64O3 — CID 122706042

IUPAC(E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\C)C(=O)CC
InChIInChI=1S/C33H64O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h26,31-32,34-35H,4-25,27-29H2,1-3H3/b30-26+/t31-,32-/m1/s1
InChIKeyJLBXXJBUZHUUFY-VCYCBOLBSA-N
MW508.87 g/mol
LogP10.02
Rot. Bonds28

About (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one

(E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one (PubChem CID 122706042) has the molecular formula C33H64O3 and a molecular weight of 508.87 g/mol. Its IUPAC name is (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one.

Molecular Properties

Compound Name(E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one
PubChem CID122706042
Molecular FormulaC33H64O3
Molecular Weight508.87 g/mol
Exact Mass508.49
IUPAC Name(E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\C)C(=O)CC
InChIInChI=1S/C33H64O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h26,31-32,34-35H,4-25,27-29H2,1-3H3/b30-26+/t31-,32-/m1/s1
InChIKeyJLBXXJBUZHUUFY-VCYCBOLBSA-N
XLogP10.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.87
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one?
The IUPAC name of (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one (CID 122706042) is (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one.
What is the SMILES notation for (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one?
The canonical SMILES for (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one is CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\C)C(=O)CC.
What is the InChIKey of (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one?
The InChIKey is JLBXXJBUZHUUFY-VCYCBOLBSA-N. The full InChI is InChI=1S/C33H64O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h26,31-32,34-35H,4-25,27-29H2,1-3H3/b30-26+/t31-,32-/m1/s1.
What are the key properties of (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one?
(E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one has a molecular weight of 508.87 g/mol, XLogP of 10.02, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one is sourced from PubChem (CID 122706042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).