6-hydroxy-2,6,10-trimethylpentadecanoate

C18H35O3- — CID 59229455

IUPAC6-hydroxy-2,6,10-trimethylpentadecanoate
SMILESCCCCCC(C)CCCC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C18H36O3/c1-5-6-7-10-15(2)11-8-13-18(4,21)14-9-12-16(3)17(19)20/h15-16,21H,5-14H2,1-4H3,(H,19,20)/p-1
InChIKeyKTVUDIOGLVSBQV-UHFFFAOYSA-M
MW299.48 g/mol
LogP3.68
Rot. Bonds13

About 6-hydroxy-2,6,10-trimethylpentadecanoate

6-hydroxy-2,6,10-trimethylpentadecanoate (PubChem CID 59229455) has the molecular formula C18H35O3- and a molecular weight of 299.48 g/mol. Its IUPAC name is 6-hydroxy-2,6,10-trimethylpentadecanoate.

Molecular Properties

Compound Name6-hydroxy-2,6,10-trimethylpentadecanoate
PubChem CID59229455
Molecular FormulaC18H35O3-
Molecular Weight299.48 g/mol
Exact Mass299.26
IUPAC Name6-hydroxy-2,6,10-trimethylpentadecanoate
SMILESCCCCCC(C)CCCC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C18H36O3/c1-5-6-7-10-15(2)11-8-13-18(4,21)14-9-12-16(3)17(19)20/h15-16,21H,5-14H2,1-4H3,(H,19,20)/p-1
InChIKeyKTVUDIOGLVSBQV-UHFFFAOYSA-M
XLogP3.68
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.68
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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Related Compounds

6,10-dihydroxy-2,6,10-trimethylpentadecanoate
CID 59229283
6-hydroxy-2,6-dimethylnonanoate
CID 59271392
6-hydroxy-2,6-dimethyloctanoate
CID 59271296
magnesium bis(2-methylnonanoate)
CID 175226104
(2R)-2-methylhexanoate
CID 6999857
copper bis(2-methylhexanoate)
CID 19768945
2,4-dimethylicosanoate
CID 102514957
(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
CID 59229241
2,11-dimethylhexadecanoic acid
CID 22251936
1,1'-biphenyl;2-methyloctanoate
CID 22157313
2-hexadecyl-8-methylicosanoic acid
CID 87355804
2,5-dimethylhexadecanoic acid
CID 22251811

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,6,10-trimethylpentadecanoate?
The IUPAC name of 6-hydroxy-2,6,10-trimethylpentadecanoate (CID 59229455) is 6-hydroxy-2,6,10-trimethylpentadecanoate.
What is the SMILES notation for 6-hydroxy-2,6,10-trimethylpentadecanoate?
The canonical SMILES for 6-hydroxy-2,6,10-trimethylpentadecanoate is CCCCCC(C)CCCC(C)(O)CCCC(C)C(=O)[O-].
What is the InChIKey of 6-hydroxy-2,6,10-trimethylpentadecanoate?
The InChIKey is KTVUDIOGLVSBQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O3/c1-5-6-7-10-15(2)11-8-13-18(4,21)14-9-12-16(3)17(19)20/h15-16,21H,5-14H2,1-4H3,(H,19,20)/p-1.
What are the key properties of 6-hydroxy-2,6,10-trimethylpentadecanoate?
6-hydroxy-2,6,10-trimethylpentadecanoate has a molecular weight of 299.48 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,6,10-trimethylpentadecanoate is sourced from PubChem (CID 59229455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).