2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

C29H43NO4 — CID 118087882

IUPAC2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILESCC(C)=CCC/C(C)=C(/CC/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)[N+](=O)[O-]
InChIInChI=1S/C29H43NO4/c1-19(2)11-9-13-21(4)26(30(32)33)15-14-20(3)12-10-17-29(8)18-16-25-24(7)27(31)22(5)23(6)28(25)34-29/h11-12,31H,9-10,13-18H2,1-8H3/b20-12+,26-21-
InChIKeyBZKXUFIWXQMMIL-NCNBEYAWSA-N
MW469.67 g/mol
LogP8.20
Rot. Bonds10

About 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol (PubChem CID 118087882) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
PubChem CID118087882
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILESCC(C)=CCC/C(C)=C(/CC/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)[N+](=O)[O-]
InChIInChI=1S/C29H43NO4/c1-19(2)11-9-13-21(4)26(30(32)33)15-14-20(3)12-10-17-29(8)18-16-25-24(7)27(31)22(5)23(6)28(25)34-29/h11-12,31H,9-10,13-18H2,1-8H3/b20-12+,26-21-
InChIKeyBZKXUFIWXQMMIL-NCNBEYAWSA-N
XLogP8.20
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol (CID 118087882) is 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol is CC(C)=CCC/C(C)=C(/CC/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)[N+](=O)[O-].
What is the InChIKey of 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
The InChIKey is BZKXUFIWXQMMIL-NCNBEYAWSA-N. The full InChI is InChI=1S/C29H43NO4/c1-19(2)11-9-13-21(4)26(30(32)33)15-14-20(3)12-10-17-29(8)18-16-25-24(7)27(31)22(5)23(6)28(25)34-29/h11-12,31H,9-10,13-18H2,1-8H3/b20-12+,26-21-.
What are the key properties of 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol has a molecular weight of 469.67 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 118087882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).