7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid

C28H46O4 — CID 59545061

IUPAC7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
SMILESCC(C)CCCC(C)CCCC1(C)CCc2cc(OCCCCCCC(=O)O)ccc2O1
InChIInChI=1S/C28H46O4/c1-22(2)11-9-12-23(3)13-10-18-28(4)19-17-24-21-25(15-16-26(24)32-28)31-20-8-6-5-7-14-27(29)30/h15-16,21-23H,5-14,17-20H2,1-4H3,(H,29,30)
InChIKeyRKILBLAORCIZHL-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.82
Rot. Bonds16

About 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid

7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid (PubChem CID 59545061) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
PubChem CID59545061
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
SMILESCC(C)CCCC(C)CCCC1(C)CCc2cc(OCCCCCCC(=O)O)ccc2O1
InChIInChI=1S/C28H46O4/c1-22(2)11-9-12-23(3)13-10-18-28(4)19-17-24-21-25(15-16-26(24)32-28)31-20-8-6-5-7-14-27(29)30/h15-16,21-23H,5-14,17-20H2,1-4H3,(H,29,30)
InChIKeyRKILBLAORCIZHL-UHFFFAOYSA-N
XLogP7.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid?
The IUPAC name of 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid (CID 59545061) is 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid.
What is the SMILES notation for 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid?
The canonical SMILES for 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid is CC(C)CCCC(C)CCCC1(C)CCc2cc(OCCCCCCC(=O)O)ccc2O1.
What is the InChIKey of 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid?
The InChIKey is RKILBLAORCIZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-22(2)11-9-12-23(3)13-10-18-28(4)19-17-24-21-25(15-16-26(24)32-28)31-20-8-6-5-7-14-27(29)30/h15-16,21-23H,5-14,17-20H2,1-4H3,(H,29,30).
What are the key properties of 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid?
7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid has a molecular weight of 446.67 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid is sourced from PubChem (CID 59545061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).