butyl 2-methylpent-4-enoate

C10H18O2 — CID 91694686

IUPACbutyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCC
InChIInChI=1S/C10H18O2/c1-4-6-8-12-10(11)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyNYQDEBVBJQMDTR-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About butyl 2-methylpent-4-enoate

butyl 2-methylpent-4-enoate (PubChem CID 91694686) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is butyl 2-methylpent-4-enoate.

Molecular Properties

Compound Namebutyl 2-methylpent-4-enoate
PubChem CID91694686
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebutyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCC
InChIInChI=1S/C10H18O2/c1-4-6-8-12-10(11)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyNYQDEBVBJQMDTR-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 butyl 2-methylpent-4-enoate?
The IUPAC name of butyl 2-methylpent-4-enoate (CID 91694686) is butyl 2-methylpent-4-enoate.
What is the SMILES notation for butyl 2-methylpent-4-enoate?
The canonical SMILES for butyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylpent-4-enoate?
The InChIKey is NYQDEBVBJQMDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-8-12-10(11)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of butyl 2-methylpent-4-enoate?
butyl 2-methylpent-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylpent-4-enoate is sourced from PubChem (CID 91694686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).