[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate

C14H28O3 — CID 10377179

IUPAC[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
SMILESCC(C)CCCC(C)CC(=O)OC[C@@H](C)CO
InChIInChI=1S/C14H28O3/c1-11(2)6-5-7-12(3)8-14(16)17-10-13(4)9-15/h11-13,15H,5-10H2,1-4H3/t12?,13-/m0/s1
InChIKeyDIIAYBJKBGPVCJ-ABLWVSNPSA-N
MW244.37 g/mol
LogP3.01
Rot. Bonds9

About [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate

[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate (PubChem CID 10377179) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
PubChem CID10377179
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
SMILESCC(C)CCCC(C)CC(=O)OC[C@@H](C)CO
InChIInChI=1S/C14H28O3/c1-11(2)6-5-7-12(3)8-14(16)17-10-13(4)9-15/h11-13,15H,5-10H2,1-4H3/t12?,13-/m0/s1
InChIKeyDIIAYBJKBGPVCJ-ABLWVSNPSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate
CID 86620073
2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758
3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
CID 175237310
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
CID 172712223
CID 172712223
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
methyl (5R)-5,9-dimethyl-3-oxodecanoate
CID 14369249
(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
CID 134251650
2,7-dimethyloctyl butanoate
CID 3024201
bis(6-methylheptyl) 3-methyltridecanedioate
CID 87116761
bis(6-methylheptyl) 3-methylhexadecanedioate
CID 87116782

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate?
The IUPAC name of [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate (CID 10377179) is [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate is CC(C)CCCC(C)CC(=O)OC[C@@H](C)CO.
What is the InChIKey of [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate?
The InChIKey is DIIAYBJKBGPVCJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H28O3/c1-11(2)6-5-7-12(3)8-14(16)17-10-13(4)9-15/h11-13,15H,5-10H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate?
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate has a molecular weight of 244.37 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate is sourced from PubChem (CID 10377179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).