7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid

C25H40O4 — CID 155771154

IUPAC7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1cc(CCCCC(C)(C)OC=O)cc(CCCCCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C25H40O4/c1-19-16-21(12-9-11-15-25(5,6)29-18-26)17-22(20(19)2)13-8-7-10-14-24(3,4)23(27)28/h16-18H,7-15H2,1-6H3,(H,27,28)
InChIKeyMGCMXUKHMZINQV-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.18
Rot. Bonds14

About 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid

7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155771154) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
PubChem CID155771154
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1cc(CCCCC(C)(C)OC=O)cc(CCCCCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C25H40O4/c1-19-16-21(12-9-11-15-25(5,6)29-18-26)17-22(20(19)2)13-8-7-10-14-24(3,4)23(27)28/h16-18H,7-15H2,1-6H3,(H,27,28)
InChIKeyMGCMXUKHMZINQV-UHFFFAOYSA-N
XLogP6.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.18
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-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771077
6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155771044
7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155771206
1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596629
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-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate
CID 157342637
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702

Frequently Asked Questions

What is the IUPAC name of 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid (CID 155771154) is 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid is Cc1cc(CCCCC(C)(C)OC=O)cc(CCCCCC(C)(C)C(=O)O)c1C.
What is the InChIKey of 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is MGCMXUKHMZINQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-19-16-21(12-9-11-15-25(5,6)29-18-26)17-22(20(19)2)13-8-7-10-14-24(3,4)23(27)28/h16-18H,7-15H2,1-6H3,(H,27,28).
What are the key properties of 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid?
7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 404.59 g/mol, XLogP of 6.18, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155771154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).