2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid

C30H42O4 — CID 67915078

IUPAC2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(C(=O)C(C)CCCCCC)cc2)c1
InChIInChI=1S/C30H42O4/c1-4-6-8-10-11-13-21-34-26-19-20-27(30(32)33)28(22-26)24-15-17-25(18-16-24)29(31)23(3)14-12-9-7-5-2/h15-20,22-23H,4-14,21H2,1-3H3,(H,32,33)
InChIKeyXWDJZIGPJJZRLB-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.58
Rot. Bonds17

About 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid

2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid (PubChem CID 67915078) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid.

Molecular Properties

Compound Name2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
PubChem CID67915078
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(C(=O)C(C)CCCCCC)cc2)c1
InChIInChI=1S/C30H42O4/c1-4-6-8-10-11-13-21-34-26-19-20-27(30(32)33)28(22-26)24-15-17-25(18-16-24)29(31)23(3)14-12-9-7-5-2/h15-20,22-23H,4-14,21H2,1-3H3,(H,32,33)
InChIKeyXWDJZIGPJJZRLB-UHFFFAOYSA-N
XLogP8.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.58
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-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
CID 67843583
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
CID 18660635
(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
CID 150153619
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid?
The IUPAC name of 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid (CID 67915078) is 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid.
What is the SMILES notation for 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid?
The canonical SMILES for 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid is CCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(C(=O)C(C)CCCCCC)cc2)c1.
What is the InChIKey of 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid?
The InChIKey is XWDJZIGPJJZRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-4-6-8-10-11-13-21-34-26-19-20-27(30(32)33)28(22-26)24-15-17-25(18-16-24)29(31)23(3)14-12-9-7-5-2/h15-20,22-23H,4-14,21H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid?
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid has a molecular weight of 466.66 g/mol, XLogP of 8.58, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid is sourced from PubChem (CID 67915078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).