but-1-enyl 4-methylpentanoate

C10H18O2 — CID 538659

IUPACbut-1-enyl 4-methylpentanoate
SMILESCCC=COC(=O)CCC(C)C
InChIInChI=1S/C10H18O2/c1-4-5-8-12-10(11)7-6-9(2)3/h5,8-9H,4,6-7H2,1-3H3
InChIKeyPGRQQQYFFDNFJP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.89
Rot. Bonds5

About but-1-enyl 4-methylpentanoate

but-1-enyl 4-methylpentanoate (PubChem CID 538659) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is but-1-enyl 4-methylpentanoate.

Molecular Properties

Compound Namebut-1-enyl 4-methylpentanoate
PubChem CID538659
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebut-1-enyl 4-methylpentanoate
SMILESCCC=COC(=O)CCC(C)C
InChIInChI=1S/C10H18O2/c1-4-5-8-12-10(11)7-6-9(2)3/h5,8-9H,4,6-7H2,1-3H3
InChIKeyPGRQQQYFFDNFJP-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-enyl 4-methylpentanoate?
The IUPAC name of but-1-enyl 4-methylpentanoate (CID 538659) is but-1-enyl 4-methylpentanoate.
What is the SMILES notation for but-1-enyl 4-methylpentanoate?
The canonical SMILES for but-1-enyl 4-methylpentanoate is CCC=COC(=O)CCC(C)C.
What is the InChIKey of but-1-enyl 4-methylpentanoate?
The InChIKey is PGRQQQYFFDNFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-8-12-10(11)7-6-9(2)3/h5,8-9H,4,6-7H2,1-3H3.
What are the key properties of but-1-enyl 4-methylpentanoate?
but-1-enyl 4-methylpentanoate has a molecular weight of 170.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl 4-methylpentanoate is sourced from PubChem (CID 538659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).