7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one

C19H36O3 — CID 129158243

IUPAC7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one
SMILESC=C(C(=O)C(C)CC)C(C)(C)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C19H36O3/c1-11-14(2)16(20)15(3)18(6,7)19(8,9)22-13-12-17(4,5)21-10/h14H,3,11-13H2,1-2,4-10H3
InChIKeyDPIWBWRMKBSTGD-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.79
Rot. Bonds10

About 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one

7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one (PubChem CID 129158243) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one.

Molecular Properties

Compound Name7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one
PubChem CID129158243
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one
SMILESC=C(C(=O)C(C)CC)C(C)(C)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C19H36O3/c1-11-14(2)16(20)15(3)18(6,7)19(8,9)22-13-12-17(4,5)21-10/h14H,3,11-13H2,1-2,4-10H3
InChIKeyDPIWBWRMKBSTGD-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.79
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 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one?
The IUPAC name of 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one (CID 129158243) is 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one.
What is the SMILES notation for 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one?
The canonical SMILES for 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one is C=C(C(=O)C(C)CC)C(C)(C)C(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one?
The InChIKey is DPIWBWRMKBSTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-11-14(2)16(20)15(3)18(6,7)19(8,9)22-13-12-17(4,5)21-10/h14H,3,11-13H2,1-2,4-10H3.
What are the key properties of 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one?
7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one has a molecular weight of 312.49 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one is sourced from PubChem (CID 129158243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).