5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one

C19H30O3 — CID 137432109

IUPAC5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one
SMILESCCCCCCCC(O)CC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-10-17(20)15-18(21)13-12-16-9-8-11-19(14-16)22-2/h8-9,11,14,17,20H,3-7,10,12-13,15H2,1-2H3
InChIKeyOULKRCJMAKRLHJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds12

About 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one

5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one (PubChem CID 137432109) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one.

Molecular Properties

Compound Name5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one
PubChem CID137432109
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one
SMILESCCCCCCCC(O)CC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-10-17(20)15-18(21)13-12-16-9-8-11-19(14-16)22-2/h8-9,11,14,17,20H,3-7,10,12-13,15H2,1-2H3
InChIKeyOULKRCJMAKRLHJ-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one?
The IUPAC name of 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one (CID 137432109) is 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one.
What is the SMILES notation for 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one?
The canonical SMILES for 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one is CCCCCCCC(O)CC(=O)CCc1cccc(OC)c1.
What is the InChIKey of 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one?
The InChIKey is OULKRCJMAKRLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-10-17(20)15-18(21)13-12-16-9-8-11-19(14-16)22-2/h8-9,11,14,17,20H,3-7,10,12-13,15H2,1-2H3.
What are the key properties of 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one?
5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one has a molecular weight of 306.45 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(3-methoxyphenyl)dodecan-3-one is sourced from PubChem (CID 137432109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).