4-(3,4-dihexadecoxyphenyl)butanoic acid

C42H76O4 — CID 70560889

IUPAC4-(3,4-dihexadecoxyphenyl)butanoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(CCCC(=O)O)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-45-40-35-34-39(32-31-33-42(43)44)38-41(40)46-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38H,3-33,36-37H2,1-2H3,(H,43,44)
InChIKeyUGORNAJCDDUKPS-UHFFFAOYSA-N
MW645.07 g/mol
LogP13.81
Rot. Bonds36

About 4-(3,4-dihexadecoxyphenyl)butanoic acid

4-(3,4-dihexadecoxyphenyl)butanoic acid (PubChem CID 70560889) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is 4-(3,4-dihexadecoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihexadecoxyphenyl)butanoic acid
PubChem CID70560889
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Name4-(3,4-dihexadecoxyphenyl)butanoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(CCCC(=O)O)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-45-40-35-34-39(32-31-33-42(43)44)38-41(40)46-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38H,3-33,36-37H2,1-2H3,(H,43,44)
InChIKeyUGORNAJCDDUKPS-UHFFFAOYSA-N
XLogP13.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 513.81
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

3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
CID 54012776
3,4-di(tridecoxy)benzoic acid
CID 66940296
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihexadecoxyphenyl)butanoic acid?
The IUPAC name of 4-(3,4-dihexadecoxyphenyl)butanoic acid (CID 70560889) is 4-(3,4-dihexadecoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(3,4-dihexadecoxyphenyl)butanoic acid?
The canonical SMILES for 4-(3,4-dihexadecoxyphenyl)butanoic acid is CCCCCCCCCCCCCCCCOc1ccc(CCCC(=O)O)cc1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-(3,4-dihexadecoxyphenyl)butanoic acid?
The InChIKey is UGORNAJCDDUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-45-40-35-34-39(32-31-33-42(43)44)38-41(40)46-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38H,3-33,36-37H2,1-2H3,(H,43,44).
What are the key properties of 4-(3,4-dihexadecoxyphenyl)butanoic acid?
4-(3,4-dihexadecoxyphenyl)butanoic acid has a molecular weight of 645.07 g/mol, XLogP of 13.81, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihexadecoxyphenyl)butanoic acid is sourced from PubChem (CID 70560889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).