7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid

C28H32O3 — CID 173311484

IUPAC7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)C1=Cc2ccccc2OC1C1C2CC3CC(C2)CC1C3)=CC(=O)O
InChIInChI=1S/C28H32O3/c1-17(10-26(29)30)6-5-7-18(2)24-16-21-8-3-4-9-25(21)31-28(24)27-22-12-19-11-20(14-22)15-23(27)13-19/h3-10,16,19-20,22-23,27-28H,11-15H2,1-2H3,(H,29,30)
InChIKeyHZOROQNXLFBHPZ-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.44
Rot. Bonds5

About 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid

7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 173311484) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid
PubChem CID173311484
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)C1=Cc2ccccc2OC1C1C2CC3CC(C2)CC1C3)=CC(=O)O
InChIInChI=1S/C28H32O3/c1-17(10-26(29)30)6-5-7-18(2)24-16-21-8-3-4-9-25(21)31-28(24)27-22-12-19-11-20(14-22)15-23(27)13-19/h3-10,16,19-20,22-23,27-28H,11-15H2,1-2H3,(H,29,30)
InChIKeyHZOROQNXLFBHPZ-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid (CID 173311484) is 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid is CC(C=CC=C(C)C1=Cc2ccccc2OC1C1C2CC3CC(C2)CC1C3)=CC(=O)O.
What is the InChIKey of 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is HZOROQNXLFBHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-17(10-26(29)30)6-5-7-18(2)24-16-21-8-3-4-9-25(21)31-28(24)27-22-12-19-11-20(14-22)15-23(27)13-19/h3-10,16,19-20,22-23,27-28H,11-15H2,1-2H3,(H,29,30).
What are the key properties of 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid?
7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 416.56 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 173311484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).