2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one

C18H34O3 — CID 174319624

IUPAC2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one
SMILESC=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCCC
InChIInChI=1S/C18H34O3/c1-8-13-20-18(6,7)12-14-21-17(4,5)11-9-10-16(19)15(2)3/h2,8-14H2,1,3-7H3
InChIKeyJECDPPAOWBRXBF-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.69
Rot. Bonds12

About 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one

2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one (PubChem CID 174319624) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one.

Molecular Properties

Compound Name2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one
PubChem CID174319624
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one
SMILESC=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCCC
InChIInChI=1S/C18H34O3/c1-8-13-20-18(6,7)12-14-21-17(4,5)11-9-10-16(19)15(2)3/h2,8-14H2,1,3-7H3
InChIKeyJECDPPAOWBRXBF-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one?
The IUPAC name of 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one (CID 174319624) is 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one.
What is the SMILES notation for 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one?
The canonical SMILES for 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one is C=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCCC.
What is the InChIKey of 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one?
The InChIKey is JECDPPAOWBRXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-8-13-20-18(6,7)12-14-21-17(4,5)11-9-10-16(19)15(2)3/h2,8-14H2,1,3-7H3.
What are the key properties of 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one?
2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one has a molecular weight of 298.47 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one is sourced from PubChem (CID 174319624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).