methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate

C16H32O3 — CID 126628564

IUPACmethyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)C[C@H](C)C[C@H](C)C(C)(C)C
InChIInChI=1S/C16H32O3/c1-11(9-12(2)15(3,4)5)10-13(17)16(6,7)14(18)19-8/h11-13,17H,9-10H2,1-8H3/t11-,12+,13+/m1/s1
InChIKeyIIIFSCBTEUYDFO-AGIUHOORSA-N
MW272.43 g/mol
LogP3.64
Rot. Bonds6

About methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate

methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate (PubChem CID 126628564) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate.

Molecular Properties

Compound Namemethyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate
PubChem CID126628564
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namemethyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)C[C@H](C)C[C@H](C)C(C)(C)C
InChIInChI=1S/C16H32O3/c1-11(9-12(2)15(3,4)5)10-13(17)16(6,7)14(18)19-8/h11-13,17H,9-10H2,1-8H3/t11-,12+,13+/m1/s1
InChIKeyIIIFSCBTEUYDFO-AGIUHOORSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2,2,3-trimethylheptanoate
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methyl 2-methoxy-2-methylpent-3-enoate
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methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
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methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2-dimethylpentanoate
CID 124629533
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 86663801

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate?
The IUPAC name of methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate (CID 126628564) is methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate.
What is the SMILES notation for methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate?
The canonical SMILES for methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate is COC(=O)C(C)(C)[C@@H](O)C[C@H](C)C[C@H](C)C(C)(C)C.
What is the InChIKey of methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate?
The InChIKey is IIIFSCBTEUYDFO-AGIUHOORSA-N. The full InChI is InChI=1S/C16H32O3/c1-11(9-12(2)15(3,4)5)10-13(17)16(6,7)14(18)19-8/h11-13,17H,9-10H2,1-8H3/t11-,12+,13+/m1/s1.
What are the key properties of methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate?
methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate has a molecular weight of 272.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate is sourced from PubChem (CID 126628564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).