but-2-enoyl pentanoate

C9H14O3 — CID 57274282

IUPACbut-2-enoyl pentanoate
SMILESCC=CC(=O)OC(=O)CCCC
InChIInChI=1S/C9H14O3/c1-3-5-7-9(11)12-8(10)6-4-2/h4,6H,3,5,7H2,1-2H3
InChIKeyWFNYBNKSHGMBBT-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.82
Rot. Bonds4

About but-2-enoyl pentanoate

but-2-enoyl pentanoate (PubChem CID 57274282) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is but-2-enoyl pentanoate.

Molecular Properties

Compound Namebut-2-enoyl pentanoate
PubChem CID57274282
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namebut-2-enoyl pentanoate
SMILESCC=CC(=O)OC(=O)CCCC
InChIInChI=1S/C9H14O3/c1-3-5-7-9(11)12-8(10)6-4-2/h4,6H,3,5,7H2,1-2H3
InChIKeyWFNYBNKSHGMBBT-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
but-2-enoyl 8-aminooctanoate
CID 174837236
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
dipentanoyl hexanedioate
CID 174373362
calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
CID 173040647
ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate
CID 175558030
[(E)-but-2-enoyl] 3-oxobutanoate
CID 87605905
prop-2-enoyl tetradecanoate
CID 157201572
(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium
CID 54042919
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
pentadecanoyl hexadecanoate
CID 87499774

Frequently Asked Questions

What is the IUPAC name of but-2-enoyl pentanoate?
The IUPAC name of but-2-enoyl pentanoate (CID 57274282) is but-2-enoyl pentanoate.
What is the SMILES notation for but-2-enoyl pentanoate?
The canonical SMILES for but-2-enoyl pentanoate is CC=CC(=O)OC(=O)CCCC.
What is the InChIKey of but-2-enoyl pentanoate?
The InChIKey is WFNYBNKSHGMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-7-9(11)12-8(10)6-4-2/h4,6H,3,5,7H2,1-2H3.
What are the key properties of but-2-enoyl pentanoate?
but-2-enoyl pentanoate has a molecular weight of 170.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl pentanoate is sourced from PubChem (CID 57274282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).