6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one

C20H38O — CID 90782124

IUPAC6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one
SMILESCCC(C)(C=CCC(C)(C)C)C(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C20H38O/c1-11-20(10,14-12-13-17(3,4)5)19(8,9)15-18(6,7)16(2)21/h12,14H,11,13,15H2,1-10H3
InChIKeyFDYYKSCRFQQRTR-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.43
Rot. Bonds7

About 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one

6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one (PubChem CID 90782124) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one.

Molecular Properties

Compound Name6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one
PubChem CID90782124
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one
SMILESCCC(C)(C=CCC(C)(C)C)C(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C20H38O/c1-11-20(10,14-12-13-17(3,4)5)19(8,9)15-18(6,7)16(2)21/h12,14H,11,13,15H2,1-10H3
InChIKeyFDYYKSCRFQQRTR-UHFFFAOYSA-N
XLogP6.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one?
The IUPAC name of 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one (CID 90782124) is 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one.
What is the SMILES notation for 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one?
The canonical SMILES for 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one is CCC(C)(C=CCC(C)(C)C)C(C)(C)CC(C)(C)C(C)=O.
What is the InChIKey of 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one?
The InChIKey is FDYYKSCRFQQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-11-20(10,14-12-13-17(3,4)5)19(8,9)15-18(6,7)16(2)21/h12,14H,11,13,15H2,1-10H3.
What are the key properties of 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one?
6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one has a molecular weight of 294.52 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3,3,5,5,6,10,10-heptamethylundec-7-en-2-one is sourced from PubChem (CID 90782124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).