(4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one

C17H30O3 — CID 130183839

IUPAC(4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one
SMILESC=CCOC(C)(CC)CCO[C@@](C)(CC)C(=O)C(=C)C
InChIInChI=1S/C17H30O3/c1-8-12-19-16(6,9-2)11-13-20-17(7,10-3)15(18)14(4)5/h8H,1,4,9-13H2,2-3,5-7H3/t16?,17-/m0/s1
InChIKeyQGBQAOUIGHQALJ-DJNXLDHESA-N
MW282.42 g/mol
LogP4.08
Rot. Bonds11

About (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one

(4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one (PubChem CID 130183839) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one.

Molecular Properties

Compound Name(4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one
PubChem CID130183839
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one
SMILESC=CCOC(C)(CC)CCO[C@@](C)(CC)C(=O)C(=C)C
InChIInChI=1S/C17H30O3/c1-8-12-19-16(6,9-2)11-13-20-17(7,10-3)15(18)14(4)5/h8H,1,4,9-13H2,2-3,5-7H3/t16?,17-/m0/s1
InChIKeyQGBQAOUIGHQALJ-DJNXLDHESA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.08
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 (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one?
The IUPAC name of (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one (CID 130183839) is (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one.
What is the SMILES notation for (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one?
The canonical SMILES for (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one is C=CCOC(C)(CC)CCO[C@@](C)(CC)C(=O)C(=C)C.
What is the InChIKey of (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one?
The InChIKey is QGBQAOUIGHQALJ-DJNXLDHESA-N. The full InChI is InChI=1S/C17H30O3/c1-8-12-19-16(6,9-2)11-13-20-17(7,10-3)15(18)14(4)5/h8H,1,4,9-13H2,2-3,5-7H3/t16?,17-/m0/s1.
What are the key properties of (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one?
(4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one has a molecular weight of 282.42 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dimethyl-4-(3-methyl-3-prop-2-enoxypentoxy)hex-1-en-3-one is sourced from PubChem (CID 130183839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).