[(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate

C17H27N3O2 — CID 13370812

IUPAC[(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate
SMILESCC(=O)OC(/C(=C/C1CCCCC1)n1cncn1)C(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-13(21)22-16(17(2,3)4)15(20-12-18-11-19-20)10-14-8-6-5-7-9-14/h10-12,14,16H,5-9H2,1-4H3/b15-10-
InChIKeyPEGCDCRXVNBXMB-GDNBJRDFSA-N
MW305.42 g/mol
LogP3.68
Rot. Bonds4

About [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate

[(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate (PubChem CID 13370812) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate
PubChem CID13370812
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name[(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate
SMILESCC(=O)OC(/C(=C/C1CCCCC1)n1cncn1)C(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-13(21)22-16(17(2,3)4)15(20-12-18-11-19-20)10-14-8-6-5-7-9-14/h10-12,14,16H,5-9H2,1-4H3/b15-10-
InChIKeyPEGCDCRXVNBXMB-GDNBJRDFSA-N
XLogP3.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate?
The IUPAC name of [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate (CID 13370812) is [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate.
What is the SMILES notation for [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate?
The canonical SMILES for [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate is CC(=O)OC(/C(=C/C1CCCCC1)n1cncn1)C(C)(C)C.
What is the InChIKey of [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate?
The InChIKey is PEGCDCRXVNBXMB-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(21)22-16(17(2,3)4)15(20-12-18-11-19-20)10-14-8-6-5-7-9-14/h10-12,14,16H,5-9H2,1-4H3/b15-10-.
What are the key properties of [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate?
[(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate has a molecular weight of 305.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate is sourced from PubChem (CID 13370812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).