3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane

C51H102 — CID 20731902

IUPAC3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane
SMILESC=C(CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)CCC(CCCCCCCCCC)CCCCCCCCCCCC)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C51H102/c1-19-21-23-25-27-29-30-32-34-36-38-44(37-35-33-31-28-26-24-22-20-2)39-40-47(10,11)49(14,15)42-50(16,17)48(12,13)41-43(3)51(18,45(4,5)6)46(7,8)9/h44H,3,19-42H2,1-2,4-18H3
InChIKeyKETVYDWKJRCBFQ-UHFFFAOYSA-N
MW715.38 g/mol
LogP18.76
Rot. Bonds30

About 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane

3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane (PubChem CID 20731902) has the molecular formula C51H102 and a molecular weight of 715.38 g/mol. Its IUPAC name is 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane.

Molecular Properties

Compound Name3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane
PubChem CID20731902
Molecular FormulaC51H102
Molecular Weight715.38 g/mol
Exact Mass714.80
IUPAC Name3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane
SMILESC=C(CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)CCC(CCCCCCCCCC)CCCCCCCCCCCC)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C51H102/c1-19-21-23-25-27-29-30-32-34-36-38-44(37-35-33-31-28-26-24-22-20-2)39-40-47(10,11)49(14,15)42-50(16,17)48(12,13)41-43(3)51(18,45(4,5)6)46(7,8)9/h44H,3,19-42H2,1-2,4-18H3
InChIKeyKETVYDWKJRCBFQ-UHFFFAOYSA-N
XLogP18.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.38
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane?
The IUPAC name of 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane (CID 20731902) is 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane.
What is the SMILES notation for 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane?
The canonical SMILES for 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane is C=C(CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)CCC(CCCCCCCCCC)CCCCCCCCCCCC)C(C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane?
The InChIKey is KETVYDWKJRCBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H102/c1-19-21-23-25-27-29-30-32-34-36-38-44(37-35-33-31-28-26-24-22-20-2)39-40-47(10,11)49(14,15)42-50(16,17)48(12,13)41-43(3)51(18,45(4,5)6)46(7,8)9/h44H,3,19-42H2,1-2,4-18H3.
What are the key properties of 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane?
3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane has a molecular weight of 715.38 g/mol, XLogP of 18.76, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-13-decyl-2,2,3,6,6,7,7,9,9,10,10-undecamethyl-4-methylidenepentacosane is sourced from PubChem (CID 20731902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).