2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid

C29H50O2 — CID 141255140

IUPAC2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(CC(=O)O)ccc1C(C)C
InChIInChI=1S/C29H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23-26(24-29(30)31)21-22-28(27)25(2)3/h21-23,25H,4-20,24H2,1-3H3,(H,30,31)
InChIKeyKEZQWOOUGDMKKK-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.24
Rot. Bonds20

About 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid

2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid (PubChem CID 141255140) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid
PubChem CID141255140
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(CC(=O)O)ccc1C(C)C
InChIInChI=1S/C29H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23-26(24-29(30)31)21-22-28(27)25(2)3/h21-23,25H,4-20,24H2,1-3H3,(H,30,31)
InChIKeyKEZQWOOUGDMKKK-UHFFFAOYSA-N
XLogP9.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
4-(5-ethyl-2-propan-2-ylphenyl)butanoic acid
CID 117340908
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
CID 67939867
[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate
CID 123421497
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
4-hexyl-2-propan-2-ylphenol
CID 154277952
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334
4-nonyl-2-pentylphenol
CID 86162849
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493

Frequently Asked Questions

What is the IUPAC name of 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid?
The IUPAC name of 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid (CID 141255140) is 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid?
The canonical SMILES for 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid is CCCCCCCCCCCCCCCCCCc1cc(CC(=O)O)ccc1C(C)C.
What is the InChIKey of 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid?
The InChIKey is KEZQWOOUGDMKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23-26(24-29(30)31)21-22-28(27)25(2)3/h21-23,25H,4-20,24H2,1-3H3,(H,30,31).
What are the key properties of 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid?
2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid has a molecular weight of 430.72 g/mol, XLogP of 9.24, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 141255140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).