methyl 2-(3-cyanopropyl)pent-4-enoate

C10H15NO2 — CID 14986703

IUPACmethyl 2-(3-cyanopropyl)pent-4-enoate
SMILESC=CCC(CCCC#N)C(=O)OC
InChIInChI=1S/C10H15NO2/c1-3-6-9(10(12)13-2)7-4-5-8-11/h3,9H,1,4-7H2,2H3
InChIKeyBXACYKKWRPANHP-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-(3-cyanopropyl)pent-4-enoate

methyl 2-(3-cyanopropyl)pent-4-enoate (PubChem CID 14986703) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is methyl 2-(3-cyanopropyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(3-cyanopropyl)pent-4-enoate
PubChem CID14986703
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namemethyl 2-(3-cyanopropyl)pent-4-enoate
SMILESC=CCC(CCCC#N)C(=O)OC
InChIInChI=1S/C10H15NO2/c1-3-6-9(10(12)13-2)7-4-5-8-11/h3,9H,1,4-7H2,2H3
InChIKeyBXACYKKWRPANHP-UHFFFAOYSA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanopropyl)pent-4-enoate?
The IUPAC name of methyl 2-(3-cyanopropyl)pent-4-enoate (CID 14986703) is methyl 2-(3-cyanopropyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(3-cyanopropyl)pent-4-enoate?
The canonical SMILES for methyl 2-(3-cyanopropyl)pent-4-enoate is C=CCC(CCCC#N)C(=O)OC.
What is the InChIKey of methyl 2-(3-cyanopropyl)pent-4-enoate?
The InChIKey is BXACYKKWRPANHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-6-9(10(12)13-2)7-4-5-8-11/h3,9H,1,4-7H2,2H3.
What are the key properties of methyl 2-(3-cyanopropyl)pent-4-enoate?
methyl 2-(3-cyanopropyl)pent-4-enoate has a molecular weight of 181.24 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanopropyl)pent-4-enoate is sourced from PubChem (CID 14986703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).