7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one

C19H36O3 — CID 174319655

IUPAC7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
SMILESC=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCCCC
InChIInChI=1S/C19H36O3/c1-8-9-14-21-19(6,7)13-15-22-18(4,5)12-10-11-17(20)16(2)3/h2,8-15H2,1,3-7H3
InChIKeyXVDBMGMVRCAJLG-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.08
Rot. Bonds13

About 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one

7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one (PubChem CID 174319655) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one.

Molecular Properties

Compound Name7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
PubChem CID174319655
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
SMILESC=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCCCC
InChIInChI=1S/C19H36O3/c1-8-9-14-21-19(6,7)13-15-22-18(4,5)12-10-11-17(20)16(2)3/h2,8-15H2,1,3-7H3
InChIKeyXVDBMGMVRCAJLG-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
The IUPAC name of 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one (CID 174319655) is 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one.
What is the SMILES notation for 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
The canonical SMILES for 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one is C=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCCCC.
What is the InChIKey of 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
The InChIKey is XVDBMGMVRCAJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-8-9-14-21-19(6,7)13-15-22-18(4,5)12-10-11-17(20)16(2)3/h2,8-15H2,1,3-7H3.
What are the key properties of 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one has a molecular weight of 312.49 g/mol, XLogP of 5.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one is sourced from PubChem (CID 174319655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).