methyl (3S)-3-hydroxy-2,2-dimethyloctanoate

C11H22O3 — CID 101168876

IUPACmethyl (3S)-3-hydroxy-2,2-dimethyloctanoate
SMILESCCCCC[C@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H22O3/c1-5-6-7-8-9(12)11(2,3)10(13)14-4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyZEBXTQVCBJPGFH-VIFPVBQESA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds6

About methyl (3S)-3-hydroxy-2,2-dimethyloctanoate

methyl (3S)-3-hydroxy-2,2-dimethyloctanoate (PubChem CID 101168876) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-2,2-dimethyloctanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-2,2-dimethyloctanoate
PubChem CID101168876
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namemethyl (3S)-3-hydroxy-2,2-dimethyloctanoate
SMILESCCCCC[C@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H22O3/c1-5-6-7-8-9(12)11(2,3)10(13)14-4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyZEBXTQVCBJPGFH-VIFPVBQESA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
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

methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
3-hydroxy-2,2-dimethylheptanamide
CID 91302287
methyl 2,2,3,3,4-pentamethylundecanoate
CID 129069590
methyl 3-anilino-2,2-dimethyloctanoate
CID 11357898
methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
CID 11405648
methyl 3-amino-2,2-dimethylhexanoate
CID 115014178
3-methoxy-3-methylnonan-4-ol
CID 116751924

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-2,2-dimethyloctanoate?
The IUPAC name of methyl (3S)-3-hydroxy-2,2-dimethyloctanoate (CID 101168876) is methyl (3S)-3-hydroxy-2,2-dimethyloctanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-2,2-dimethyloctanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-2,2-dimethyloctanoate is CCCCC[C@H](O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3S)-3-hydroxy-2,2-dimethyloctanoate?
The InChIKey is ZEBXTQVCBJPGFH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22O3/c1-5-6-7-8-9(12)11(2,3)10(13)14-4/h9,12H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-2,2-dimethyloctanoate?
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 101168876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).