7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid

C26H42O4 — CID 59545007

IUPAC7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid
SMILESCCCCCCCCCC1(C)CCc2cc(OCCCCCCC(=O)O)ccc2O1
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-9-12-18-26(2)19-17-22-21-23(15-16-24(22)30-26)29-20-13-10-8-11-14-25(27)28/h15-16,21H,3-14,17-20H2,1-2H3,(H,27,28)
InChIKeyHGYUXMSUBPAMKL-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.32
Rot. Bonds16

About 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid

7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid (PubChem CID 59545007) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid
PubChem CID59545007
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid
SMILESCCCCCCCCCC1(C)CCc2cc(OCCCCCCC(=O)O)ccc2O1
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-9-12-18-26(2)19-17-22-21-23(15-16-24(22)30-26)29-20-13-10-8-11-14-25(27)28/h15-16,21H,3-14,17-20H2,1-2H3,(H,27,28)
InChIKeyHGYUXMSUBPAMKL-UHFFFAOYSA-N
XLogP7.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
CID 59545061
4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
CID 75274364
1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid
CID 87134645
2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid
CID 66749918
3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid
CID 66749694
8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
CID 66752714
5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 66752084
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
CID 66749957
3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
CID 66750324
4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
CID 66750244
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 21264515

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid?
The IUPAC name of 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid (CID 59545007) is 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid.
What is the SMILES notation for 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid?
The canonical SMILES for 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid is CCCCCCCCCC1(C)CCc2cc(OCCCCCCC(=O)O)ccc2O1.
What is the InChIKey of 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid?
The InChIKey is HGYUXMSUBPAMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-4-5-6-7-9-12-18-26(2)19-17-22-21-23(15-16-24(22)30-26)29-20-13-10-8-11-14-25(27)28/h15-16,21H,3-14,17-20H2,1-2H3,(H,27,28).
What are the key properties of 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid?
7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid has a molecular weight of 418.62 g/mol, XLogP of 7.32, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid is sourced from PubChem (CID 59545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).