6-O-pent-4-enyl 1-O-propyl hexanedioate

C14H24O4 — CID 91694554

IUPAC6-O-pent-4-enyl 1-O-propyl hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCC
InChIInChI=1S/C14H24O4/c1-3-5-8-12-18-14(16)10-7-6-9-13(15)17-11-4-2/h3H,1,4-12H2,2H3
InChIKeyXAJGWDCLNPIWMB-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds11

About 6-O-pent-4-enyl 1-O-propyl hexanedioate

6-O-pent-4-enyl 1-O-propyl hexanedioate (PubChem CID 91694554) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 6-O-pent-4-enyl 1-O-propyl hexanedioate.

Molecular Properties

Compound Name6-O-pent-4-enyl 1-O-propyl hexanedioate
PubChem CID91694554
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name6-O-pent-4-enyl 1-O-propyl hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCC
InChIInChI=1S/C14H24O4/c1-3-5-8-12-18-14(16)10-7-6-9-13(15)17-11-4-2/h3H,1,4-12H2,2H3
InChIKeyXAJGWDCLNPIWMB-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-pent-4-enyl 1-O-propyl hexanedioate?
The IUPAC name of 6-O-pent-4-enyl 1-O-propyl hexanedioate (CID 91694554) is 6-O-pent-4-enyl 1-O-propyl hexanedioate.
What is the SMILES notation for 6-O-pent-4-enyl 1-O-propyl hexanedioate?
The canonical SMILES for 6-O-pent-4-enyl 1-O-propyl hexanedioate is C=CCCCOC(=O)CCCCC(=O)OCCC.
What is the InChIKey of 6-O-pent-4-enyl 1-O-propyl hexanedioate?
The InChIKey is XAJGWDCLNPIWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-5-8-12-18-14(16)10-7-6-9-13(15)17-11-4-2/h3H,1,4-12H2,2H3.
What are the key properties of 6-O-pent-4-enyl 1-O-propyl hexanedioate?
6-O-pent-4-enyl 1-O-propyl hexanedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-pent-4-enyl 1-O-propyl hexanedioate is sourced from PubChem (CID 91694554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).