1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one

C18H36O3 — CID 11381060

IUPAC1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one
SMILESCC(C)(CO)CCCCCC(=O)CCCCC(C)(C)CO
InChIInChI=1S/C18H36O3/c1-17(2,14-19)12-8-5-6-10-16(21)11-7-9-13-18(3,4)15-20/h19-20H,5-15H2,1-4H3
InChIKeyNUZKBULRMNWJOA-UHFFFAOYSA-N
MW300.48 g/mol
LogP4.10
Rot. Bonds13

About 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one

1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one (PubChem CID 11381060) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one.

Molecular Properties

Compound Name1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one
PubChem CID11381060
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one
SMILESCC(C)(CO)CCCCCC(=O)CCCCC(C)(C)CO
InChIInChI=1S/C18H36O3/c1-17(2,14-19)12-8-5-6-10-16(21)11-7-9-13-18(3,4)15-20/h19-20H,5-15H2,1-4H3
InChIKeyNUZKBULRMNWJOA-UHFFFAOYSA-N
XLogP4.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
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 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one?
The IUPAC name of 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one (CID 11381060) is 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one.
What is the SMILES notation for 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one?
The canonical SMILES for 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one is CC(C)(CO)CCCCCC(=O)CCCCC(C)(C)CO.
What is the InChIKey of 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one?
The InChIKey is NUZKBULRMNWJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-17(2,14-19)12-8-5-6-10-16(21)11-7-9-13-18(3,4)15-20/h19-20H,5-15H2,1-4H3.
What are the key properties of 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one?
1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one has a molecular weight of 300.48 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14-dihydroxy-2,2,13,13-tetramethyltetradecan-7-one is sourced from PubChem (CID 11381060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).