4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one

C19H34O3 — CID 118399065

IUPAC4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one
SMILESC=CCOC(C)(CCC)CCOC(CC)(CC)C(=O)C(=C)C
InChIInChI=1S/C19H34O3/c1-8-12-18(7,21-14-9-2)13-15-22-19(10-3,11-4)17(20)16(5)6/h9H,2,5,8,10-15H2,1,3-4,6-7H3
InChIKeyKPGAWIYRJMCGQS-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.86
Rot. Bonds13

About 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one

4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one (PubChem CID 118399065) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one
PubChem CID118399065
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one
SMILESC=CCOC(C)(CCC)CCOC(CC)(CC)C(=O)C(=C)C
InChIInChI=1S/C19H34O3/c1-8-12-18(7,21-14-9-2)13-15-22-19(10-3,11-4)17(20)16(5)6/h9H,2,5,8,10-15H2,1,3-4,6-7H3
InChIKeyKPGAWIYRJMCGQS-UHFFFAOYSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one?
The IUPAC name of 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one (CID 118399065) is 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one?
The canonical SMILES for 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one is C=CCOC(C)(CCC)CCOC(CC)(CC)C(=O)C(=C)C.
What is the InChIKey of 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one?
The InChIKey is KPGAWIYRJMCGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-8-12-18(7,21-14-9-2)13-15-22-19(10-3,11-4)17(20)16(5)6/h9H,2,5,8,10-15H2,1,3-4,6-7H3.
What are the key properties of 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one?
4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one has a molecular weight of 310.48 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one is sourced from PubChem (CID 118399065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).