2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione

C31H40O3 — CID 16725935

IUPAC2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+
InChIKeyRPXZMNAKSDAWRS-PUTDXGHDSA-N
MW460.66 g/mol
LogP7.89
Rot. Bonds12

About 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione

2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione (PubChem CID 16725935) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione
PubChem CID16725935
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+
InChIKeyRPXZMNAKSDAWRS-PUTDXGHDSA-N
XLogP7.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione (CID 16725935) is 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione is CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is RPXZMNAKSDAWRS-PUTDXGHDSA-N. The full InChI is InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+.
What are the key properties of 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione?
2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 460.66 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 16725935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).