4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid

C31H46O4 — CID 67906505

IUPAC4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid
SMILESCCCCCCCOC(CC)C(CCCCCCC)Oc1ccccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H46O4/c1-4-7-9-11-13-19-30(28(6-3)34-24-16-12-10-8-5-2)35-29-18-15-14-17-27(29)25-20-22-26(23-21-25)31(32)33/h14-15,17-18,20-23,28,30H,4-13,16,19,24H2,1-3H3,(H,32,33)
InChIKeyWBOCHOPAXAAFKE-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.93
Rot. Bonds19

About 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid

4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid (PubChem CID 67906505) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid
PubChem CID67906505
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid
SMILESCCCCCCCOC(CC)C(CCCCCCC)Oc1ccccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H46O4/c1-4-7-9-11-13-19-30(28(6-3)34-24-16-12-10-8-5-2)35-29-18-15-14-17-27(29)25-20-22-26(23-21-25)31(32)33/h14-15,17-18,20-23,28,30H,4-13,16,19,24H2,1-3H3,(H,32,33)
InChIKeyWBOCHOPAXAAFKE-UHFFFAOYSA-N
XLogP8.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-(2-nonoxyphenyl)benzamide
CID 67822371
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
1-octadecoxy-2-phenylbenzene
CID 70983974
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037
hexyl (2-phenylphenyl) carbonate
CID 67180373
benzoic acid;decan-5-ol
CID 71345643
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid
CID 70274616

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid?
The IUPAC name of 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid (CID 67906505) is 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid?
The canonical SMILES for 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid is CCCCCCCOC(CC)C(CCCCCCC)Oc1ccccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid?
The InChIKey is WBOCHOPAXAAFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-4-7-9-11-13-19-30(28(6-3)34-24-16-12-10-8-5-2)35-29-18-15-14-17-27(29)25-20-22-26(23-21-25)31(32)33/h14-15,17-18,20-23,28,30H,4-13,16,19,24H2,1-3H3,(H,32,33).
What are the key properties of 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid?
4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid has a molecular weight of 482.71 g/mol, XLogP of 8.93, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid is sourced from PubChem (CID 67906505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).