[(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate

C22H33NO5 — CID 70886434

IUPAC[(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate
SMILESCCOC(=O)O/C(=C(/C)c1cc(C)ccc1C)C1(NCO)CCC(OC)CC1
InChIInChI=1S/C22H33NO5/c1-6-27-21(25)28-20(17(4)19-13-15(2)7-8-16(19)3)22(23-14-24)11-9-18(26-5)10-12-22/h7-8,13,18,23-24H,6,9-12,14H2,1-5H3/b20-17-
InChIKeyPSDZVULBYSJICL-JZJYNLBNSA-N
MW391.51 g/mol
LogP4.07
Rot. Bonds7

About [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate

[(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate (PubChem CID 70886434) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate
PubChem CID70886434
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate
SMILESCCOC(=O)O/C(=C(/C)c1cc(C)ccc1C)C1(NCO)CCC(OC)CC1
InChIInChI=1S/C22H33NO5/c1-6-27-21(25)28-20(17(4)19-13-15(2)7-8-16(19)3)22(23-14-24)11-9-18(26-5)10-12-22/h7-8,13,18,23-24H,6,9-12,14H2,1-5H3/b20-17-
InChIKeyPSDZVULBYSJICL-JZJYNLBNSA-N
XLogP4.07
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate?
The IUPAC name of [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate (CID 70886434) is [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate.
What is the SMILES notation for [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate?
The canonical SMILES for [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate is CCOC(=O)O/C(=C(/C)c1cc(C)ccc1C)C1(NCO)CCC(OC)CC1.
What is the InChIKey of [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate?
The InChIKey is PSDZVULBYSJICL-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H33NO5/c1-6-27-21(25)28-20(17(4)19-13-15(2)7-8-16(19)3)22(23-14-24)11-9-18(26-5)10-12-22/h7-8,13,18,23-24H,6,9-12,14H2,1-5H3/b20-17-.
What are the key properties of [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate?
[(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate has a molecular weight of 391.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(2,5-dimethylphenyl)-1-[1-(hydroxymethylamino)-4-methoxycyclohexyl]prop-1-enyl] ethyl carbonate is sourced from PubChem (CID 70886434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).