4-O-decan-2-yl 1-O-pent-4-enyl butanedioate

C19H34O4 — CID 91694836

IUPAC4-O-decan-2-yl 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-8-9-10-11-13-17(3)23-19(21)15-14-18(20)22-16-12-7-5-2/h5,17H,2,4,6-16H2,1,3H3
InChIKeyVPPJPLVTESDVOU-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds15

About 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate

4-O-decan-2-yl 1-O-pent-4-enyl butanedioate (PubChem CID 91694836) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-pent-4-enyl butanedioate
PubChem CID91694836
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-decan-2-yl 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-8-9-10-11-13-17(3)23-19(21)15-14-18(20)22-16-12-7-5-2/h5,17H,2,4,6-16H2,1,3H3
InChIKeyVPPJPLVTESDVOU-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
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 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate (CID 91694836) is 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate?
The InChIKey is VPPJPLVTESDVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-6-8-9-10-11-13-17(3)23-19(21)15-14-18(20)22-16-12-7-5-2/h5,17H,2,4,6-16H2,1,3H3.
What are the key properties of 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate?
4-O-decan-2-yl 1-O-pent-4-enyl butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-pent-4-enyl butanedioate is sourced from PubChem (CID 91694836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).