pentyl 4-pentoxybut-3-enoate

C14H26O3 — CID 174418136

IUPACpentyl 4-pentoxybut-3-enoate
SMILESCCCCCOC=CCC(=O)OCCCCC
InChIInChI=1S/C14H26O3/c1-3-5-7-11-16-12-9-10-14(15)17-13-8-6-4-2/h9,12H,3-8,10-11,13H2,1-2H3
InChIKeyTXHJNMJXNFEZFG-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.83
Rot. Bonds11

About pentyl 4-pentoxybut-3-enoate

pentyl 4-pentoxybut-3-enoate (PubChem CID 174418136) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is pentyl 4-pentoxybut-3-enoate.

Molecular Properties

Compound Namepentyl 4-pentoxybut-3-enoate
PubChem CID174418136
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namepentyl 4-pentoxybut-3-enoate
SMILESCCCCCOC=CCC(=O)OCCCCC
InChIInChI=1S/C14H26O3/c1-3-5-7-11-16-12-9-10-14(15)17-13-8-6-4-2/h9,12H,3-8,10-11,13H2,1-2H3
InChIKeyTXHJNMJXNFEZFG-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl pent-3-enoate
CID 54134172
heptyl (E)-oct-3-enoate
CID 91693487
nonyl (E)-oct-3-enoate
CID 91691438
ditridecyl pent-2-enedioate
CID 91501346
pentyl hexanoate
CID 10886
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258

Frequently Asked Questions

What is the IUPAC name of pentyl 4-pentoxybut-3-enoate?
The IUPAC name of pentyl 4-pentoxybut-3-enoate (CID 174418136) is pentyl 4-pentoxybut-3-enoate.
What is the SMILES notation for pentyl 4-pentoxybut-3-enoate?
The canonical SMILES for pentyl 4-pentoxybut-3-enoate is CCCCCOC=CCC(=O)OCCCCC.
What is the InChIKey of pentyl 4-pentoxybut-3-enoate?
The InChIKey is TXHJNMJXNFEZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-5-7-11-16-12-9-10-14(15)17-13-8-6-4-2/h9,12H,3-8,10-11,13H2,1-2H3.
What are the key properties of pentyl 4-pentoxybut-3-enoate?
pentyl 4-pentoxybut-3-enoate has a molecular weight of 242.36 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-pentoxybut-3-enoate is sourced from PubChem (CID 174418136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).