8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid

C26H42O5 — CID 155770960

IUPAC8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid
SMILESCC(C)(CCCCCCc1cccc(CCCCCCC(C)(C)C(=O)O)c1O)OC=O
InChIInChI=1S/C26H42O5/c1-25(2,24(29)30)18-11-7-5-9-14-21-16-13-17-22(23(21)28)15-10-6-8-12-19-26(3,4)31-20-27/h13,16-17,20,28H,5-12,14-15,18-19H2,1-4H3,(H,29,30)
InChIKeyVMOIQMWWBLQKBK-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.44
Rot. Bonds17

About 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid

8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid (PubChem CID 155770960) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid.

Molecular Properties

Compound Name8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid
PubChem CID155770960
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid
SMILESCC(C)(CCCCCCc1cccc(CCCCCCC(C)(C)C(=O)O)c1O)OC=O
InChIInChI=1S/C26H42O5/c1-25(2,24(29)30)18-11-7-5-9-14-21-16-13-17-22(23(21)28)15-10-6-8-12-19-26(3,4)31-20-27/h13,16-17,20,28H,5-12,14-15,18-19H2,1-4H3,(H,29,30)
InChIKeyVMOIQMWWBLQKBK-UHFFFAOYSA-N
XLogP6.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864
6-[3-(5-formyloxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155770749
7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155771206
6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155771044
7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771077
7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771154
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770816
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
CID 166652827
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302

Frequently Asked Questions

What is the IUPAC name of 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid?
The IUPAC name of 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid (CID 155770960) is 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid.
What is the SMILES notation for 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid?
The canonical SMILES for 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid is CC(C)(CCCCCCc1cccc(CCCCCCC(C)(C)C(=O)O)c1O)OC=O.
What is the InChIKey of 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid?
The InChIKey is VMOIQMWWBLQKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-25(2,24(29)30)18-11-7-5-9-14-21-16-13-17-22(23(21)28)15-10-6-8-12-19-26(3,4)31-20-27/h13,16-17,20,28H,5-12,14-15,18-19H2,1-4H3,(H,29,30).
What are the key properties of 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid?
8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid has a molecular weight of 434.62 g/mol, XLogP of 6.44, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid is sourced from PubChem (CID 155770960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).