2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C28H42O3 — CID 5275473

IUPAC2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H](C)C(C)(C)O)C1=O
InChIInChI=1S/C28H42O3/c1-20(10-8-12-21(2)14-16-24(5)28(6,7)31)11-9-13-22(3)15-17-25-19-26(29)18-23(4)27(25)30/h11-12,15,18-19,24,31H,8-10,13-14,16-17H2,1-7H3/b20-11+,21-12+,22-15+/t24-/m1/s1
InChIKeyPPQYJNSFQKSDLN-SLCNXHHWSA-N
MW426.64 g/mol
LogP6.99
Rot. Bonds12

About 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 5275473) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID5275473
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H](C)C(C)(C)O)C1=O
InChIInChI=1S/C28H42O3/c1-20(10-8-12-21(2)14-16-24(5)28(6,7)31)11-9-13-22(3)15-17-25-19-26(29)18-23(4)27(25)30/h11-12,15,18-19,24,31H,8-10,13-14,16-17H2,1-7H3/b20-11+,21-12+,22-15+/t24-/m1/s1
InChIKeyPPQYJNSFQKSDLN-SLCNXHHWSA-N
XLogP6.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 5275473) is 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H](C)C(C)(C)O)C1=O.
What is the InChIKey of 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PPQYJNSFQKSDLN-SLCNXHHWSA-N. The full InChI is InChI=1S/C28H42O3/c1-20(10-8-12-21(2)14-16-24(5)28(6,7)31)11-9-13-22(3)15-17-25-19-26(29)18-23(4)27(25)30/h11-12,15,18-19,24,31H,8-10,13-14,16-17H2,1-7H3/b20-11+,21-12+,22-15+/t24-/m1/s1.
What are the key properties of 2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 426.64 g/mol, XLogP of 6.99, 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,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5275473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).