5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid

C26H28O3 — CID 73431429

IUPAC5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=Cc1ccc2cc(O)c(C34CC5CC(CC(C5)C3)C4)cc2c1)=CC(=O)O
InChIInChI=1S/C26H28O3/c1-16(6-25(28)29)2-3-17-4-5-21-12-24(27)23(11-22(21)10-17)26-13-18-7-19(14-26)9-20(8-18)15-26/h2-6,10-12,18-20,27H,7-9,13-15H2,1H3,(H,28,29)
InChIKeySMCBAWFENKMNHK-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.06
Rot. Bonds4

About 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid

5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 73431429) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID73431429
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=Cc1ccc2cc(O)c(C34CC5CC(CC(C5)C3)C4)cc2c1)=CC(=O)O
InChIInChI=1S/C26H28O3/c1-16(6-25(28)29)2-3-17-4-5-21-12-24(27)23(11-22(21)10-17)26-13-18-7-19(14-26)9-20(8-18)15-26/h2-6,10-12,18-20,27H,7-9,13-15H2,1H3,(H,28,29)
InChIKeySMCBAWFENKMNHK-UHFFFAOYSA-N
XLogP6.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid (CID 73431429) is 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid is CC(C=Cc1ccc2cc(O)c(C34CC5CC(CC(C5)C3)C4)cc2c1)=CC(=O)O.
What is the InChIKey of 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is SMCBAWFENKMNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-16(6-25(28)29)2-3-17-4-5-21-12-24(27)23(11-22(21)10-17)26-13-18-7-19(14-26)9-20(8-18)15-26/h2-6,10-12,18-20,27H,7-9,13-15H2,1H3,(H,28,29).
What are the key properties of 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid?
5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 388.51 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 73431429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).