4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one

C53H92O5 — CID 162276502

IUPAC4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
SMILESC=C1OCC(CC=CC(C)C(C)C(C)C(C)C(C)C(C)C=CC(C)C(C)C(C)C(C)C(C)C(C)C=CC(C)C(C)C(C)C(C)C(C)C(C)C=CCC2COC(=O)O2)O1
InChIInChI=1S/C53H92O5/c1-32(22-20-24-51-30-55-50(19)57-51)38(7)44(13)46(15)40(9)34(3)26-28-36(5)42(11)48(17)49(18)43(12)37(6)29-27-35(4)41(10)47(16)45(14)39(8)33(2)23-21-25-52-31-56-53(54)58-52/h20-23,26-29,32-49,51-52H,19,24-25,30-31H2,1-18H3
InChIKeyKFXHZUOHQORBJH-UHFFFAOYSA-N
MW809.31 g/mol
LogP14.86
Rot. Bonds25

About 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one

4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one (PubChem CID 162276502) has the molecular formula C53H92O5 and a molecular weight of 809.31 g/mol. Its IUPAC name is 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
PubChem CID162276502
Molecular FormulaC53H92O5
Molecular Weight809.31 g/mol
Exact Mass808.69
IUPAC Name4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
SMILESC=C1OCC(CC=CC(C)C(C)C(C)C(C)C(C)C(C)C=CC(C)C(C)C(C)C(C)C(C)C(C)C=CC(C)C(C)C(C)C(C)C(C)C(C)C=CCC2COC(=O)O2)O1
InChIInChI=1S/C53H92O5/c1-32(22-20-24-51-30-55-50(19)57-51)38(7)44(13)46(15)40(9)34(3)26-28-36(5)42(11)48(17)49(18)43(12)37(6)29-27-35(4)41(10)47(16)45(14)39(8)33(2)23-21-25-52-31-56-53(54)58-52/h20-23,26-29,32-49,51-52H,19,24-25,30-31H2,1-18H3
InChIKeyKFXHZUOHQORBJH-UHFFFAOYSA-N
XLogP14.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.31
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one (CID 162276502) is 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one is C=C1OCC(CC=CC(C)C(C)C(C)C(C)C(C)C(C)C=CC(C)C(C)C(C)C(C)C(C)C(C)C=CC(C)C(C)C(C)C(C)C(C)C(C)C=CCC2COC(=O)O2)O1.
What is the InChIKey of 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The InChIKey is KFXHZUOHQORBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H92O5/c1-32(22-20-24-51-30-55-50(19)57-51)38(7)44(13)46(15)40(9)34(3)26-28-36(5)42(11)48(17)49(18)43(12)37(6)29-27-35(4)41(10)47(16)45(14)39(8)33(2)23-21-25-52-31-56-53(54)58-52/h20-23,26-29,32-49,51-52H,19,24-25,30-31H2,1-18H3.
What are the key properties of 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one has a molecular weight of 809.31 g/mol, XLogP of 14.86, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5,6,7,8,9,12,13,14,15,16,17,20,21,22,23,24,25-octadecamethyl-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 162276502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).