[3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate

C24H35NO6 — CID 134280443

IUPAC[3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate
SMILESCC(=CCCCC1(C)Oc2c(C)c(C)c(OC(=O)O)c(C)c2CC1C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C24H35NO6/c1-14(25(28)29)11-9-10-12-24(8)19(23(5,6)7)13-18-17(4)20(30-22(26)27)15(2)16(3)21(18)31-24/h11,19H,9-10,12-13H2,1-8H3,(H,26,27)
InChIKeyPSNNBLKVSHEDOK-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.38
Rot. Bonds6

About [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate

[3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate (PubChem CID 134280443) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate
PubChem CID134280443
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name[3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate
SMILESCC(=CCCCC1(C)Oc2c(C)c(C)c(OC(=O)O)c(C)c2CC1C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C24H35NO6/c1-14(25(28)29)11-9-10-12-24(8)19(23(5,6)7)13-18-17(4)20(30-22(26)27)15(2)16(3)21(18)31-24/h11,19H,9-10,12-13H2,1-8H3,(H,26,27)
InChIKeyPSNNBLKVSHEDOK-UHFFFAOYSA-N
XLogP6.38
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate?
The IUPAC name of [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate (CID 134280443) is [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate.
What is the SMILES notation for [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate?
The canonical SMILES for [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate is CC(=CCCCC1(C)Oc2c(C)c(C)c(OC(=O)O)c(C)c2CC1C(C)(C)C)[N+](=O)[O-].
What is the InChIKey of [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate?
The InChIKey is PSNNBLKVSHEDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-14(25(28)29)11-9-10-12-24(8)19(23(5,6)7)13-18-17(4)20(30-22(26)27)15(2)16(3)21(18)31-24/h11,19H,9-10,12-13H2,1-8H3,(H,26,27).
What are the key properties of [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate?
[3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate has a molecular weight of 433.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate is sourced from PubChem (CID 134280443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).