2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one

C31H60O — CID 144649244

IUPAC2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one
SMILESCCCCCC(C)C(C)(C)C(C)(C)C(C)(C)C(C)=C(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C31H60O/c1-18-19-20-21-22(2)27(8,9)31(16,17)29(12,13)24(4)23(3)28(10,11)30(14,15)25(32)26(5,6)7/h22H,18-21H2,1-17H3
InChIKeyKWVYBRHILOQFGK-UHFFFAOYSA-N
MW448.82 g/mol
LogP10.29
Rot. Bonds11

About 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one

2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one (PubChem CID 144649244) has the molecular formula C31H60O and a molecular weight of 448.82 g/mol. Its IUPAC name is 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one.

Molecular Properties

Compound Name2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one
PubChem CID144649244
Molecular FormulaC31H60O
Molecular Weight448.82 g/mol
Exact Mass448.46
IUPAC Name2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one
SMILESCCCCCC(C)C(C)(C)C(C)(C)C(C)(C)C(C)=C(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C31H60O/c1-18-19-20-21-22(2)27(8,9)31(16,17)29(12,13)24(4)23(3)28(10,11)30(14,15)25(32)26(5,6)7/h22H,18-21H2,1-17H3
InChIKeyKWVYBRHILOQFGK-UHFFFAOYSA-N
XLogP10.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one?
The IUPAC name of 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one (CID 144649244) is 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one.
What is the SMILES notation for 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one?
The canonical SMILES for 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one is CCCCCC(C)C(C)(C)C(C)(C)C(C)(C)C(C)=C(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one?
The InChIKey is KWVYBRHILOQFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O/c1-18-19-20-21-22(2)27(8,9)31(16,17)29(12,13)24(4)23(3)28(10,11)30(14,15)25(32)26(5,6)7/h22H,18-21H2,1-17H3.
What are the key properties of 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one?
2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one has a molecular weight of 448.82 g/mol, XLogP of 10.29, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5,6,7,8,8,9,9,10,10,11-pentadecamethylhexadec-6-en-3-one is sourced from PubChem (CID 144649244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).