[cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate

C14H21NO3 — CID 13128380

IUPAC[cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate
SMILESC=CCCC(=O)N(CC1=CCCCC1)OC(C)=O
InChIInChI=1S/C14H21NO3/c1-3-4-10-14(17)15(18-12(2)16)11-13-8-6-5-7-9-13/h3,8H,1,4-7,9-11H2,2H3
InChIKeyZDUZWPXTHPSTCK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.76
Rot. Bonds5

About [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate

[cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate (PubChem CID 13128380) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate.

Molecular Properties

Compound Name[cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate
PubChem CID13128380
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate
SMILESC=CCCC(=O)N(CC1=CCCCC1)OC(C)=O
InChIInChI=1S/C14H21NO3/c1-3-4-10-14(17)15(18-12(2)16)11-13-8-6-5-7-9-13/h3,8H,1,4-7,9-11H2,2H3
InChIKeyZDUZWPXTHPSTCK-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate?
The IUPAC name of [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate (CID 13128380) is [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate.
What is the SMILES notation for [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate?
The canonical SMILES for [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate is C=CCCC(=O)N(CC1=CCCCC1)OC(C)=O.
What is the InChIKey of [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate?
The InChIKey is ZDUZWPXTHPSTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-10-14(17)15(18-12(2)16)11-13-8-6-5-7-9-13/h3,8H,1,4-7,9-11H2,2H3.
What are the key properties of [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate?
[cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate has a molecular weight of 251.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate is sourced from PubChem (CID 13128380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).