(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate

C31H54O5 — CID 139797721

IUPAC(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(C)oc(CC)c1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H54O5/c1-5-8-10-12-14-16-18-20-22-24-28(32)35-30-26(4)34-27(7-3)31(30)36-29(33)25-23-21-19-17-15-13-11-9-6-2/h5-25H2,1-4H3
InChIKeyAMGORMBYIZQZHB-UHFFFAOYSA-N
MW506.77 g/mol
LogP9.80
Rot. Bonds23

About (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate

(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate (PubChem CID 139797721) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate.

Molecular Properties

Compound Name(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
PubChem CID139797721
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Name(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(C)oc(CC)c1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H54O5/c1-5-8-10-12-14-16-18-20-22-24-28(32)35-30-26(4)34-27(7-3)31(30)36-29(33)25-23-21-19-17-15-13-11-9-6-2/h5-25H2,1-4H3
InChIKeyAMGORMBYIZQZHB-UHFFFAOYSA-N
XLogP9.80
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 59.80
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-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
CID 54476703
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
CID 54502078
(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
CID 54317363
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
CID 54451998
(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797740
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(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(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-5-ethyl-2-methylfuran-3-yl) dodecanoate?
The IUPAC name of (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate (CID 139797721) is (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate.
What is the SMILES notation for (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate?
The canonical SMILES for (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate is CCCCCCCCCCCC(=O)Oc1c(C)oc(CC)c1OC(=O)CCCCCCCCCCC.
What is the InChIKey of (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate?
The InChIKey is AMGORMBYIZQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O5/c1-5-8-10-12-14-16-18-20-22-24-28(32)35-30-26(4)34-27(7-3)31(30)36-29(33)25-23-21-19-17-15-13-11-9-6-2/h5-25H2,1-4H3.
What are the key properties of (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate?
(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate has a molecular weight of 506.77 g/mol, XLogP of 9.80, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate is sourced from PubChem (CID 139797721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).