3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid

C29H42O4 — CID 67942975

IUPAC3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)O)c(Oc2ccccc2)c1C(C)(C)C
InChIInChI=1S/C29H42O4/c1-5-6-7-8-9-10-11-12-13-17-22-32-25-21-20-24(28(30)31)27(26(25)29(2,3)4)33-23-18-15-14-16-19-23/h14-16,18-21H,5-13,17,22H2,1-4H3,(H,30,31)
InChIKeyWANCTRBTDCZFAE-UHFFFAOYSA-N
MW454.65 g/mol
LogP8.77
Rot. Bonds15

About 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid

3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid (PubChem CID 67942975) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid
PubChem CID67942975
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)O)c(Oc2ccccc2)c1C(C)(C)C
InChIInChI=1S/C29H42O4/c1-5-6-7-8-9-10-11-12-13-17-22-32-25-21-20-24(28(30)31)27(26(25)29(2,3)4)33-23-18-15-14-16-19-23/h14-16,18-21H,5-13,17,22H2,1-4H3,(H,30,31)
InChIKeyWANCTRBTDCZFAE-UHFFFAOYSA-N
XLogP8.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 58.77
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

2-phenoxy-3-propoxybenzoic acid
CID 67826110
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-octadecoxyterephthalic acid
CID 142668937
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-pentoxyterephthalic acid
CID 86182031
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-methyl-2-nonoxybenzoic acid
CID 63463067
2,5-didodecoxybenzoic acid
CID 168826367
CID 150296044
CID 150296044

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid?
The IUPAC name of 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid (CID 67942975) is 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid.
What is the SMILES notation for 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid?
The canonical SMILES for 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid is CCCCCCCCCCCCOc1ccc(C(=O)O)c(Oc2ccccc2)c1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid?
The InChIKey is WANCTRBTDCZFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4/c1-5-6-7-8-9-10-11-12-13-17-22-32-25-21-20-24(28(30)31)27(26(25)29(2,3)4)33-23-18-15-14-16-19-23/h14-16,18-21H,5-13,17,22H2,1-4H3,(H,30,31).
What are the key properties of 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid?
3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid has a molecular weight of 454.65 g/mol, XLogP of 8.77, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid is sourced from PubChem (CID 67942975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).