prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate

C18H27NO3 — CID 91539393

IUPACprop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate
SMILESC=CCOC(=O)C(NC(=O)C(C)C1=CC(C)CC=C1)C(C)C
InChIInChI=1S/C18H27NO3/c1-6-10-22-18(21)16(12(2)3)19-17(20)14(5)15-9-7-8-13(4)11-15/h6-7,9,11-14,16H,1,8,10H2,2-5H3,(H,19,20)
InChIKeyXASQCDWUDVHNPV-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.01
Rot. Bonds7

About prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate

prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate (PubChem CID 91539393) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate
PubChem CID91539393
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nameprop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate
SMILESC=CCOC(=O)C(NC(=O)C(C)C1=CC(C)CC=C1)C(C)C
InChIInChI=1S/C18H27NO3/c1-6-10-22-18(21)16(12(2)3)19-17(20)14(5)15-9-7-8-13(4)11-15/h6-7,9,11-14,16H,1,8,10H2,2-5H3,(H,19,20)
InChIKeyXASQCDWUDVHNPV-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate?
The IUPAC name of prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate (CID 91539393) is prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate.
What is the SMILES notation for prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate?
The canonical SMILES for prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate is C=CCOC(=O)C(NC(=O)C(C)C1=CC(C)CC=C1)C(C)C.
What is the InChIKey of prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate?
The InChIKey is XASQCDWUDVHNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-10-22-18(21)16(12(2)3)19-17(20)14(5)15-9-7-8-13(4)11-15/h6-7,9,11-14,16H,1,8,10H2,2-5H3,(H,19,20).
What are the key properties of prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate?
prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate has a molecular weight of 305.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate is sourced from PubChem (CID 91539393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).