(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane

C31H48O8 — CID 159051521

IUPAC(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane
SMILESC.CC[C@@H](CCC(OC)OC)C(=O)O.CC[C@@H](CCC(OCc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H26O4.C9H18O4.CH4/c1-2-19(21(22)23)13-14-20(24-15-17-9-5-3-6-10-17)25-16-18-11-7-4-8-12-18;1-4-7(9(10)11)5-6-8(12-2)13-3;/h3-12,19-20H,2,13-16H2,1H3,(H,22,23);7-8H,4-6H2,1-3H3,(H,10,11);1H4/t19-;7-;/m00./s1
InChIKeyJXIBHIKRVKEOIX-XZMUESKPSA-N
MW548.72 g/mol
LogP6.77
Rot. Bonds18

About (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane

(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane (PubChem CID 159051521) has the molecular formula C31H48O8 and a molecular weight of 548.72 g/mol. Its IUPAC name is (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane
PubChem CID159051521
Molecular FormulaC31H48O8
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane
SMILESC.CC[C@@H](CCC(OC)OC)C(=O)O.CC[C@@H](CCC(OCc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H26O4.C9H18O4.CH4/c1-2-19(21(22)23)13-14-20(24-15-17-9-5-3-6-10-17)25-16-18-11-7-4-8-12-18;1-4-7(9(10)11)5-6-8(12-2)13-3;/h3-12,19-20H,2,13-16H2,1H3,(H,22,23);7-8H,4-6H2,1-3H3,(H,10,11);1H4/t19-;7-;/m00./s1
InChIKeyJXIBHIKRVKEOIX-XZMUESKPSA-N
XLogP6.77
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid
CID 159425765
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
2-phenylmethoxybutanoic acid
CID 11816388
(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
CID 57018513
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
6-phenylmethoxyoctan-3-one
CID 163975632
benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate
CID 135032720
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
1-phenylmethoxypropyl dihydrogen phosphate
CID 139431115
hexan-3-yloxymethylbenzene
CID 20782034
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane?
The IUPAC name of (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane (CID 159051521) is (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane.
What is the SMILES notation for (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane?
The canonical SMILES for (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane is C.CC[C@@H](CCC(OC)OC)C(=O)O.CC[C@@H](CCC(OCc1ccccc1)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane?
The InChIKey is JXIBHIKRVKEOIX-XZMUESKPSA-N. The full InChI is InChI=1S/C21H26O4.C9H18O4.CH4/c1-2-19(21(22)23)13-14-20(24-15-17-9-5-3-6-10-17)25-16-18-11-7-4-8-12-18;1-4-7(9(10)11)5-6-8(12-2)13-3;/h3-12,19-20H,2,13-16H2,1H3,(H,22,23);7-8H,4-6H2,1-3H3,(H,10,11);1H4/t19-;7-;/m00./s1.
What are the key properties of (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane?
(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane has a molecular weight of 548.72 g/mol, XLogP of 6.77, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane is sourced from PubChem (CID 159051521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).