7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid

C24H38O5 — CID 155770864

IUPAC7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1cccc(CCCCCC(C)(C)C(=O)O)c1O)OC=O
InChIInChI=1S/C24H38O5/c1-23(2,22(27)28)16-9-5-7-12-19-14-11-15-20(21(19)26)13-8-6-10-17-24(3,4)29-18-25/h11,14-15,18,26H,5-10,12-13,16-17H2,1-4H3,(H,27,28)
InChIKeyDWWICVZYKJKARZ-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.66
Rot. Bonds15

About 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid

7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155770864) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID155770864
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1cccc(CCCCCC(C)(C)C(=O)O)c1O)OC=O
InChIInChI=1S/C24H38O5/c1-23(2,22(27)28)16-9-5-7-12-19-14-11-15-20(21(19)26)13-8-6-10-17-24(3,4)29-18-25/h11,14-15,18,26H,5-10,12-13,16-17H2,1-4H3,(H,27,28)
InChIKeyDWWICVZYKJKARZ-UHFFFAOYSA-N
XLogP5.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.66
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

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
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 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid (CID 155770864) is 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCCc1cccc(CCCCCC(C)(C)C(=O)O)c1O)OC=O.
What is the InChIKey of 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is DWWICVZYKJKARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-23(2,22(27)28)16-9-5-7-12-19-14-11-15-20(21(19)26)13-8-6-10-17-24(3,4)29-18-25/h11,14-15,18,26H,5-10,12-13,16-17H2,1-4H3,(H,27,28).
What are the key properties of 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 406.56 g/mol, XLogP of 5.66, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155770864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).