(5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one

C19H32O3 — CID 122181664

IUPAC(5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one
SMILESCCCCCCCCCCCC1=C(C(C)=O)C(=O)C[C@@H](O)C1
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h17,21H,3-14H2,1-2H3/t17-/m0/s1
InChIKeyVKVUCMHRWKRAJJ-KRWDZBQOSA-N
MW308.46 g/mol
LogP4.52
Rot. Bonds11

About (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one

(5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one (PubChem CID 122181664) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one
PubChem CID122181664
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one
SMILESCCCCCCCCCCCC1=C(C(C)=O)C(=O)C[C@@H](O)C1
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h17,21H,3-14H2,1-2H3/t17-/m0/s1
InChIKeyVKVUCMHRWKRAJJ-KRWDZBQOSA-N
XLogP4.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one?
The IUPAC name of (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one (CID 122181664) is (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one is CCCCCCCCCCCC1=C(C(C)=O)C(=O)C[C@@H](O)C1.
What is the InChIKey of (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one?
The InChIKey is VKVUCMHRWKRAJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h17,21H,3-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one?
(5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one has a molecular weight of 308.46 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one is sourced from PubChem (CID 122181664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).