7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid

C26H42O4 — CID 155771077

IUPAC7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1cc(CCCCC(C)(C)OC=O)c(C)c(C)c1CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C26H42O4/c1-19-17-22(13-10-12-16-26(6,7)30-18-27)20(2)21(3)23(19)14-9-8-11-15-25(4,5)24(28)29/h17-18H,8-16H2,1-7H3,(H,28,29)
InChIKeyWDJSPDJHUXOOQZ-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.49
Rot. Bonds14

About 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid

7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155771077) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
PubChem CID155771077
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1cc(CCCCC(C)(C)OC=O)c(C)c(C)c1CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C26H42O4/c1-19-17-22(13-10-12-16-26(6,7)30-18-27)20(2)21(3)23(19)14-9-8-11-15-25(4,5)24(28)29/h17-18H,8-16H2,1-7H3,(H,28,29)
InChIKeyWDJSPDJHUXOOQZ-UHFFFAOYSA-N
XLogP6.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771154
7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155771206
7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864
8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155770960
6-[3-(5-formyloxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155770749
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155771044
8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596441
4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene
CID 174103758
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate
CID 157342637

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid (CID 155771077) is 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid is Cc1cc(CCCCC(C)(C)OC=O)c(C)c(C)c1CCCCCC(C)(C)C(=O)O.
What is the InChIKey of 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is WDJSPDJHUXOOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-19-17-22(13-10-12-16-26(6,7)30-18-27)20(2)21(3)23(19)14-9-8-11-15-25(4,5)24(28)29/h17-18H,8-16H2,1-7H3,(H,28,29).
What are the key properties of 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid?
7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 418.62 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155771077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).