(3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid

C30H40O5 — CID 54494758

IUPAC(3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2ccccc2C2C[C@H](C(=O)O)C(CC)(CC)OC2=O)cc1
InChIInChI=1S/C30H40O5/c1-4-7-8-9-10-13-20-34-23-18-16-22(17-19-23)24-14-11-12-15-25(24)26-21-27(28(31)32)30(5-2,6-3)35-29(26)33/h11-12,14-19,26-27H,4-10,13,20-21H2,1-3H3,(H,31,32)/t26?,27-/m1/s1
InChIKeyXYGQCWHGFWCXFZ-SSYAZFEXSA-N
MW480.65 g/mol
LogP7.38
Rot. Bonds13

About (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid

(3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid (PubChem CID 54494758) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid
PubChem CID54494758
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2ccccc2C2C[C@H](C(=O)O)C(CC)(CC)OC2=O)cc1
InChIInChI=1S/C30H40O5/c1-4-7-8-9-10-13-20-34-23-18-16-22(17-19-23)24-14-11-12-15-25(24)26-21-27(28(31)32)30(5-2,6-3)35-29(26)33/h11-12,14-19,26-27H,4-10,13,20-21H2,1-3H3,(H,31,32)/t26?,27-/m1/s1
InChIKeyXYGQCWHGFWCXFZ-SSYAZFEXSA-N
XLogP7.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
hexafluoroantimony(1-);1-iodo-2-(4-octoxyphenyl)benzene
CID 175076692
[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate
CID 22845929
1-pentoxy-4-phenylbenzene
CID 7021155
[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate
CID 54505250
3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one
CID 59197309
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid?
The IUPAC name of (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid (CID 54494758) is (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid?
The canonical SMILES for (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid is CCCCCCCCOc1ccc(-c2ccccc2C2C[C@H](C(=O)O)C(CC)(CC)OC2=O)cc1.
What is the InChIKey of (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid?
The InChIKey is XYGQCWHGFWCXFZ-SSYAZFEXSA-N. The full InChI is InChI=1S/C30H40O5/c1-4-7-8-9-10-13-20-34-23-18-16-22(17-19-23)24-14-11-12-15-25(24)26-21-27(28(31)32)30(5-2,6-3)35-29(26)33/h11-12,14-19,26-27H,4-10,13,20-21H2,1-3H3,(H,31,32)/t26?,27-/m1/s1.
What are the key properties of (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid?
(3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid has a molecular weight of 480.65 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid is sourced from PubChem (CID 54494758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).