4-[phenyl(dipropoxy)methyl]dodecanoic acid

C25H42O4 — CID 151517898

IUPAC4-[phenyl(dipropoxy)methyl]dodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)C(OCCC)(OCCC)c1ccccc1
InChIInChI=1S/C25H42O4/c1-4-7-8-9-10-12-17-23(18-19-24(26)27)25(28-20-5-2,29-21-6-3)22-15-13-11-14-16-22/h11,13-16,23H,4-10,12,17-21H2,1-3H3,(H,26,27)
InChIKeyPTVMEEPJDLSNEG-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.92
Rot. Bonds18

About 4-[phenyl(dipropoxy)methyl]dodecanoic acid

4-[phenyl(dipropoxy)methyl]dodecanoic acid (PubChem CID 151517898) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-[phenyl(dipropoxy)methyl]dodecanoic acid.

Molecular Properties

Compound Name4-[phenyl(dipropoxy)methyl]dodecanoic acid
PubChem CID151517898
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name4-[phenyl(dipropoxy)methyl]dodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)C(OCCC)(OCCC)c1ccccc1
InChIInChI=1S/C25H42O4/c1-4-7-8-9-10-12-17-23(18-19-24(26)27)25(28-20-5-2,29-21-6-3)22-15-13-11-14-16-22/h11,13-16,23H,4-10,12,17-21H2,1-3H3,(H,26,27)
InChIKeyPTVMEEPJDLSNEG-UHFFFAOYSA-N
XLogP6.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 150569123
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
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CID 175202961
4-tert-butylundecanoic acid
CID 175010843
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756
4-(trifluoromethyl)decanoic acid
CID 88597361
4-phenyldodecanoic acid
CID 67722235
4-[tri(propan-2-yloxy)methyl]dodecanoic acid
CID 151455459
1,1,2,2-tetrahexoxyethylbenzene
CID 3939023
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid
CID 175839007
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(dipropoxy)methyl]dodecanoic acid?
The IUPAC name of 4-[phenyl(dipropoxy)methyl]dodecanoic acid (CID 151517898) is 4-[phenyl(dipropoxy)methyl]dodecanoic acid.
What is the SMILES notation for 4-[phenyl(dipropoxy)methyl]dodecanoic acid?
The canonical SMILES for 4-[phenyl(dipropoxy)methyl]dodecanoic acid is CCCCCCCCC(CCC(=O)O)C(OCCC)(OCCC)c1ccccc1.
What is the InChIKey of 4-[phenyl(dipropoxy)methyl]dodecanoic acid?
The InChIKey is PTVMEEPJDLSNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-4-7-8-9-10-12-17-23(18-19-24(26)27)25(28-20-5-2,29-21-6-3)22-15-13-11-14-16-22/h11,13-16,23H,4-10,12,17-21H2,1-3H3,(H,26,27).
What are the key properties of 4-[phenyl(dipropoxy)methyl]dodecanoic acid?
4-[phenyl(dipropoxy)methyl]dodecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 6.92, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(dipropoxy)methyl]dodecanoic acid is sourced from PubChem (CID 151517898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).