12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane

C33H66 — CID 90783542

IUPAC12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane
SMILESC=CC(CCCC(C)(CC)CC(C)C(C)C)C(C)C(C)C(CCCC)CCC(C)CC(C)C
InChIInChI=1S/C33H66/c1-13-16-18-32(21-20-27(8)23-25(4)5)30(11)29(10)31(14-2)19-17-22-33(12,15-3)24-28(9)26(6)7/h14,25-32H,2,13,15-24H2,1,3-12H3
InChIKeyZRPSPBJDKMKKLQ-UHFFFAOYSA-N
MW462.89 g/mol
LogP11.60
Rot. Bonds20

About 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane

12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane (PubChem CID 90783542) has the molecular formula C33H66 and a molecular weight of 462.89 g/mol. Its IUPAC name is 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane.

Molecular Properties

Compound Name12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane
PubChem CID90783542
Molecular FormulaC33H66
Molecular Weight462.89 g/mol
Exact Mass462.52
IUPAC Name12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane
SMILESC=CC(CCCC(C)(CC)CC(C)C(C)C)C(C)C(C)C(CCCC)CCC(C)CC(C)C
InChIInChI=1S/C33H66/c1-13-16-18-32(21-20-27(8)23-25(4)5)30(11)29(10)31(14-2)19-17-22-33(12,15-3)24-28(9)26(6)7/h14,25-32H,2,13,15-24H2,1,3-12H3
InChIKeyZRPSPBJDKMKKLQ-UHFFFAOYSA-N
XLogP11.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane?
The IUPAC name of 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane (CID 90783542) is 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane.
What is the SMILES notation for 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane?
The canonical SMILES for 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane is C=CC(CCCC(C)(CC)CC(C)C(C)C)C(C)C(C)C(CCCC)CCC(C)CC(C)C.
What is the InChIKey of 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane?
The InChIKey is ZRPSPBJDKMKKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66/c1-13-16-18-32(21-20-27(8)23-25(4)5)30(11)29(10)31(14-2)19-17-22-33(12,15-3)24-28(9)26(6)7/h14,25-32H,2,13,15-24H2,1,3-12H3.
What are the key properties of 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane?
12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane has a molecular weight of 462.89 g/mol, XLogP of 11.60, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane is sourced from PubChem (CID 90783542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).