(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate

C32H56O5 — CID 139797808

IUPAC(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(CC)oc(CC)c1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H56O5/c1-5-9-11-13-15-17-19-21-23-25-29(33)36-31-27(7-3)35-28(8-4)32(31)37-30(34)26-24-22-20-18-16-14-12-10-6-2/h5-26H2,1-4H3
InChIKeyFDJCQEPKQRLBRX-UHFFFAOYSA-N
MW520.80 g/mol
LogP10.06
Rot. Bonds24

About (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate

(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate (PubChem CID 139797808) has the molecular formula C32H56O5 and a molecular weight of 520.80 g/mol. Its IUPAC name is (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate.

Molecular Properties

Compound Name(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
PubChem CID139797808
Molecular FormulaC32H56O5
Molecular Weight520.80 g/mol
Exact Mass520.41
IUPAC Name(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(CC)oc(CC)c1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H56O5/c1-5-9-11-13-15-17-19-21-23-25-29(33)36-31-27(7-3)35-28(8-4)32(31)37-30(34)26-24-22-20-18-16-14-12-10-6-2/h5-26H2,1-4H3
InChIKeyFDJCQEPKQRLBRX-UHFFFAOYSA-N
XLogP10.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
CID 54476703
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
CID 54502078
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
CID 54317363
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
CID 54451998
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967

Frequently Asked Questions

What is the IUPAC name of (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate?
The IUPAC name of (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate (CID 139797808) is (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate.
What is the SMILES notation for (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate?
The canonical SMILES for (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate is CCCCCCCCCCCC(=O)Oc1c(CC)oc(CC)c1OC(=O)CCCCCCCCCCC.
What is the InChIKey of (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate?
The InChIKey is FDJCQEPKQRLBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O5/c1-5-9-11-13-15-17-19-21-23-25-29(33)36-31-27(7-3)35-28(8-4)32(31)37-30(34)26-24-22-20-18-16-14-12-10-6-2/h5-26H2,1-4H3.
What are the key properties of (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate?
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate has a molecular weight of 520.80 g/mol, XLogP of 10.06, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate is sourced from PubChem (CID 139797808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).