4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid

C25H30O5 — CID 18177856

IUPAC4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid
SMILESCCCCCC(C(=O)Oc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCO2
InChIInChI=1S/C25H30O5/c1-4-5-6-7-20(24(28)30-19-11-8-17(9-12-19)23(26)27)18-10-13-22-21(16-18)25(2,3)14-15-29-22/h8-13,16,20H,4-7,14-15H2,1-3H3,(H,26,27)
InChIKeyOBBNXCOARUMWTC-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.71
Rot. Bonds8

About 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid

4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid (PubChem CID 18177856) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid
PubChem CID18177856
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid
SMILESCCCCCC(C(=O)Oc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCO2
InChIInChI=1S/C25H30O5/c1-4-5-6-7-20(24(28)30-19-11-8-17(9-12-19)23(26)27)18-10-13-22-21(16-18)25(2,3)14-15-29-22/h8-13,16,20H,4-7,14-15H2,1-3H3,(H,26,27)
InChIKeyOBBNXCOARUMWTC-UHFFFAOYSA-N
XLogP5.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid?
The IUPAC name of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid (CID 18177856) is 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid.
What is the SMILES notation for 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid?
The canonical SMILES for 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid is CCCCCC(C(=O)Oc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCO2.
What is the InChIKey of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid?
The InChIKey is OBBNXCOARUMWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-4-5-6-7-20(24(28)30-19-11-8-17(9-12-19)23(26)27)18-10-13-22-21(16-18)25(2,3)14-15-29-22/h8-13,16,20H,4-7,14-15H2,1-3H3,(H,26,27).
What are the key properties of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid?
4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid is sourced from PubChem (CID 18177856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).