3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid

C23H36O4 — CID 10090963

IUPAC3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid
SMILESC[C@]1(CCCCCCCCc2ccccc2)CC[C@](C)(CCC(=O)O)OO1
InChIInChI=1S/C23H36O4/c1-22(18-19-23(2,27-26-22)17-15-21(24)25)16-11-6-4-3-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-14H,3-6,8,11-12,15-19H2,1-2H3,(H,24,25)/t22-,23-/m0/s1
InChIKeyWRPATCGRZLPNBQ-GOTSBHOMSA-N
MW376.54 g/mol
LogP6.08
Rot. Bonds12

About 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid

3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid (PubChem CID 10090963) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid
PubChem CID10090963
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid
SMILESC[C@]1(CCCCCCCCc2ccccc2)CC[C@](C)(CCC(=O)O)OO1
InChIInChI=1S/C23H36O4/c1-22(18-19-23(2,27-26-22)17-15-21(24)25)16-11-6-4-3-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-14H,3-6,8,11-12,15-19H2,1-2H3,(H,24,25)/t22-,23-/m0/s1
InChIKeyWRPATCGRZLPNBQ-GOTSBHOMSA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

15-phenylpentadecanoic acid
CID 2737151
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
CID 114334160
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
1-(4-phenylbutyl)cyclobutane-1-carboxylic acid
CID 114334159
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
2-(8-phenyloctyl)propanedioic acid
CID 20544236
3-(8-phenyloctan-3-ylsulfanyl)propanoic acid
CID 174249496
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
5-(4-phenylbutyl)furan-2-carboxylic acid
CID 86713049
2-methyl-9-phenylnonan-3-one
CID 58366233
5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentanoic acid
CID 10017002

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid (CID 10090963) is 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid is C[C@]1(CCCCCCCCc2ccccc2)CC[C@](C)(CCC(=O)O)OO1.
What is the InChIKey of 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid?
The InChIKey is WRPATCGRZLPNBQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H36O4/c1-22(18-19-23(2,27-26-22)17-15-21(24)25)16-11-6-4-3-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-14H,3-6,8,11-12,15-19H2,1-2H3,(H,24,25)/t22-,23-/m0/s1.
What are the key properties of 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid?
3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid has a molecular weight of 376.54 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid is sourced from PubChem (CID 10090963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).