decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

C72H126O20 — CID 130232997

IUPACdecapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C72H126O20/c1-33-64(24,54(74)84-44(4)5)35-66(26,56(76)86-46(8)9)37-68(28,58(78)88-48(12)13)39-70(30,60(80)90-50(16)17)41-72(32,62(82)92-52(20)21)42-71(31,61(81)91-51(18)19)40-69(29,59(79)89-49(14)15)38-67(27,57(77)87-47(10)11)36-65(25,55(75)85-45(6)7)34-63(22,23)53(73)83-43(2)3/h43-52H,33-42H2,1-32H3
InChIKeyZTLZQDICDHAYHK-UHFFFAOYSA-N
MW1311.78 g/mol
LogP14.51
Rot. Bonds39

About decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (PubChem CID 130232997) has the molecular formula C72H126O20 and a molecular weight of 1311.78 g/mol. Its IUPAC name is decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.

Molecular Properties

Compound Namedecapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
PubChem CID130232997
Molecular FormulaC72H126O20
Molecular Weight1311.78 g/mol
Exact Mass1310.88
IUPAC Namedecapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C72H126O20/c1-33-64(24,54(74)84-44(4)5)35-66(26,56(76)86-46(8)9)37-68(28,58(78)88-48(12)13)39-70(30,60(80)90-50(16)17)41-72(32,62(82)92-52(20)21)42-71(31,61(81)91-51(18)19)40-69(29,59(79)89-49(14)15)38-67(27,57(77)87-47(10)11)36-65(25,55(75)85-45(6)7)34-63(22,23)53(73)83-43(2)3/h43-52H,33-42H2,1-32H3
InChIKeyZTLZQDICDHAYHK-UHFFFAOYSA-N
XLogP14.51
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.78
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The IUPAC name of decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (CID 130232997) is decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.
What is the SMILES notation for decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The canonical SMILES for decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The InChIKey is ZTLZQDICDHAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H126O20/c1-33-64(24,54(74)84-44(4)5)35-66(26,56(76)86-46(8)9)37-68(28,58(78)88-48(12)13)39-70(30,60(80)90-50(16)17)41-72(32,62(82)92-52(20)21)42-71(31,61(81)91-51(18)19)40-69(29,59(79)89-49(14)15)38-67(27,57(77)87-47(10)11)36-65(25,55(75)85-45(6)7)34-63(22,23)53(73)83-43(2)3/h43-52H,33-42H2,1-32H3.
What are the key properties of decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate has a molecular weight of 1311.78 g/mol, XLogP of 14.51, 39 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is sourced from PubChem (CID 130232997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).