5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one

C15H28O4 — CID 90955409

IUPAC5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one
SMILESCCCCCCC(=O)C(=CCC(C)(OC)OC)CO
InChIInChI=1S/C15H28O4/c1-5-6-7-8-9-14(17)13(12-16)10-11-15(2,18-3)19-4/h10,16H,5-9,11-12H2,1-4H3
InChIKeyCVXUKEHYDFUWPQ-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.84
Rot. Bonds11

About 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one

5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one (PubChem CID 90955409) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one
PubChem CID90955409
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one
SMILESCCCCCCC(=O)C(=CCC(C)(OC)OC)CO
InChIInChI=1S/C15H28O4/c1-5-6-7-8-9-14(17)13(12-16)10-11-15(2,18-3)19-4/h10,16H,5-9,11-12H2,1-4H3
InChIKeyCVXUKEHYDFUWPQ-UHFFFAOYSA-N
XLogP2.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one?
The IUPAC name of 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one (CID 90955409) is 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one.
What is the SMILES notation for 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one?
The canonical SMILES for 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one is CCCCCCC(=O)C(=CCC(C)(OC)OC)CO.
What is the InChIKey of 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one?
The InChIKey is CVXUKEHYDFUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-6-7-8-9-14(17)13(12-16)10-11-15(2,18-3)19-4/h10,16H,5-9,11-12H2,1-4H3.
What are the key properties of 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one?
5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one has a molecular weight of 272.38 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one is sourced from PubChem (CID 90955409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).