(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid

C29H44O8 — CID 159425765

IUPAC(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid
SMILESC.COC(CC[C@H](C)C(=O)O)OC.C[C@@H](CCC(OCc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H24O4.C8H16O4.CH4/c1-16(20(21)22)12-13-19(23-14-17-8-4-2-5-9-17)24-15-18-10-6-3-7-11-18;1-6(8(9)10)4-5-7(11-2)12-3;/h2-11,16,19H,12-15H2,1H3,(H,21,22);6-7H,4-5H2,1-3H3,(H,9,10);1H4/t16-;6-;/m00./s1
InChIKeyLQIFXWIULHDVJM-RQAUTVFTSA-N
MW520.66 g/mol
LogP5.99
Rot. Bonds16

About (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid

(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid (PubChem CID 159425765) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid
PubChem CID159425765
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid
SMILESC.COC(CC[C@H](C)C(=O)O)OC.C[C@@H](CCC(OCc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H24O4.C8H16O4.CH4/c1-16(20(21)22)12-13-19(23-14-17-8-4-2-5-9-17)24-15-18-10-6-3-7-11-18;1-6(8(9)10)4-5-7(11-2)12-3;/h2-11,16,19H,12-15H2,1H3,(H,21,22);6-7H,4-5H2,1-3H3,(H,9,10);1H4/t16-;6-;/m00./s1
InChIKeyLQIFXWIULHDVJM-RQAUTVFTSA-N
XLogP5.99
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid with MolForge

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Related Compounds

(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane
CID 159051521
2-methyl-4-phenylbutanoic acid
CID 66896591
6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene
CID 143366732
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
2-phenylmethoxybutanoic acid
CID 11816388
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid?
The IUPAC name of (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid (CID 159425765) is (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid.
What is the SMILES notation for (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid?
The canonical SMILES for (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid is C.COC(CC[C@H](C)C(=O)O)OC.C[C@@H](CCC(OCc1ccccc1)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid?
The InChIKey is LQIFXWIULHDVJM-RQAUTVFTSA-N. The full InChI is InChI=1S/C20H24O4.C8H16O4.CH4/c1-16(20(21)22)12-13-19(23-14-17-8-4-2-5-9-17)24-15-18-10-6-3-7-11-18;1-6(8(9)10)4-5-7(11-2)12-3;/h2-11,16,19H,12-15H2,1H3,(H,21,22);6-7H,4-5H2,1-3H3,(H,9,10);1H4/t16-;6-;/m00./s1.
What are the key properties of (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid?
(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid has a molecular weight of 520.66 g/mol, XLogP of 5.99, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid is sourced from PubChem (CID 159425765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).