but-3-enyl heptanoate

C11H20O2 — CID 539056

IUPACbut-3-enyl heptanoate
SMILESC=CCCOC(=O)CCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h4H,2-3,5-10H2,1H3
InChIKeyBQXUKRHZTKOZFU-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds8

About but-3-enyl heptanoate

but-3-enyl heptanoate (PubChem CID 539056) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is but-3-enyl heptanoate.

Molecular Properties

Compound Namebut-3-enyl heptanoate
PubChem CID539056
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namebut-3-enyl heptanoate
SMILESC=CCCOC(=O)CCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h4H,2-3,5-10H2,1H3
InChIKeyBQXUKRHZTKOZFU-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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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Related Compounds

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
ethane;hexyl dec-9-enoate
CID 142461660
1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
CID 91706418
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
but-3-enyl hept-6-enoate
CID 86101121
octadecyl icosanoate;prop-2-en-1-amine
CID 174367703
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612

Frequently Asked Questions

What is the IUPAC name of but-3-enyl heptanoate?
The IUPAC name of but-3-enyl heptanoate (CID 539056) is but-3-enyl heptanoate.
What is the SMILES notation for but-3-enyl heptanoate?
The canonical SMILES for but-3-enyl heptanoate is C=CCCOC(=O)CCCCCC.
What is the InChIKey of but-3-enyl heptanoate?
The InChIKey is BQXUKRHZTKOZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of but-3-enyl heptanoate?
but-3-enyl heptanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl heptanoate is sourced from PubChem (CID 539056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).