pentyl pent-4-enoate

C10H18O2 — CID 19688332

IUPACpentyl pent-4-enoate
SMILESC=CCCC(=O)OCCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-9-12-10(11)8-6-4-2/h4H,2-3,5-9H2,1H3
InChIKeyCIZMYXNXGYVKQG-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds7

About pentyl pent-4-enoate

pentyl pent-4-enoate (PubChem CID 19688332) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is pentyl pent-4-enoate.

Molecular Properties

Compound Namepentyl pent-4-enoate
PubChem CID19688332
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namepentyl pent-4-enoate
SMILESC=CCCC(=O)OCCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-9-12-10(11)8-6-4-2/h4H,2-3,5-9H2,1H3
InChIKeyCIZMYXNXGYVKQG-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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

Icosapent Ethyl
CID 9831415
Hexenyl valerate, (3Z)-
CID 5367682
Ethyl 5-hexenoate
CID 6420258
5-Octenyl acetate, (5Z)-
CID 5352838
5-Octenyl propionate, (5Z)-
CID 11041412
Ethyl cis-4-heptenoate
CID 15824502
Ethyl 4-octenoate, (4E)-
CID 5352799
Ethyl 4-decenoate, (4E)-
CID 5362583
(E)-5-Decenyl acetate
CID 5363095
Ethyl 2-methyl-4-pentenoate
CID 62024
Ethyl 4-pentenoate
CID 74786
Ethyl 4-octenoate, (4Z)-
CID 5352770

Frequently Asked Questions

What is the IUPAC name of pentyl pent-4-enoate?
The IUPAC name of pentyl pent-4-enoate (CID 19688332) is pentyl pent-4-enoate.
What is the SMILES notation for pentyl pent-4-enoate?
The canonical SMILES for pentyl pent-4-enoate is C=CCCC(=O)OCCCCC.
What is the InChIKey of pentyl pent-4-enoate?
The InChIKey is CIZMYXNXGYVKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-7-9-12-10(11)8-6-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of pentyl pent-4-enoate?
pentyl pent-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl pent-4-enoate is sourced from PubChem (CID 19688332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).