3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione

C31H48O3 — CID 11953813

IUPAC3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
SMILESC/C(=C\CC1C(=O)c2ccccc2C(=O)C1(C)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1
InChIKeyIGFQNNFYQDCUDR-HXAIZWIWSA-N
MW468.72 g/mol
LogP8.21
Rot. Bonds14

About 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione

3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione (PubChem CID 11953813) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
PubChem CID11953813
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
SMILESC/C(=C\CC1C(=O)c2ccccc2C(=O)C1(C)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1
InChIKeyIGFQNNFYQDCUDR-HXAIZWIWSA-N
XLogP8.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione 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 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
The IUPAC name of 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione (CID 11953813) is 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione.
What is the SMILES notation for 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
The canonical SMILES for 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione is C/C(=C\CC1C(=O)c2ccccc2C(=O)C1(C)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
The InChIKey is IGFQNNFYQDCUDR-HXAIZWIWSA-N. The full InChI is InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1.
What are the key properties of 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione has a molecular weight of 468.72 g/mol, XLogP of 8.21, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione is sourced from PubChem (CID 11953813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).