2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione

C22H36O4 — CID 23958165

IUPAC2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione
SMILESCCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-17-20(25)22(21)26/h10-11,20-21,25H,2-9,12-17H2,1H3/b11-10+
InChIKeyYIBISOXUNJOTCR-ZHACJKMWSA-N
MW364.53 g/mol
LogP4.72
Rot. Bonds14

About 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione

2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione (PubChem CID 23958165) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione
PubChem CID23958165
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione
SMILESCCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-17-20(25)22(21)26/h10-11,20-21,25H,2-9,12-17H2,1H3/b11-10+
InChIKeyYIBISOXUNJOTCR-ZHACJKMWSA-N
XLogP4.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione (CID 23958165) is 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione is CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O.
What is the InChIKey of 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione?
The InChIKey is YIBISOXUNJOTCR-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-17-20(25)22(21)26/h10-11,20-21,25H,2-9,12-17H2,1H3/b11-10+.
What are the key properties of 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione?
2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione has a molecular weight of 364.53 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hexadec-6-enoyl]-4-hydroxycyclohexane-1,3-dione is sourced from PubChem (CID 23958165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).