4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one

C25H48O3 — CID 90267747

IUPAC4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(CC)OCCC(C)(CC)OCCCCCCCCCCCC
InChIInChI=1S/C25H48O3/c1-7-11-12-13-14-15-16-17-18-19-21-27-24(5,9-3)20-22-28-25(6,10-4)23(26)8-2/h8H,2,7,9-22H2,1,3-6H3
InChIKeyYBSCYKXOGLFDQY-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.42
Rot. Bonds20

About 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one

4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one (PubChem CID 90267747) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one
PubChem CID90267747
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(CC)OCCC(C)(CC)OCCCCCCCCCCCC
InChIInChI=1S/C25H48O3/c1-7-11-12-13-14-15-16-17-18-19-21-27-24(5,9-3)20-22-28-25(6,10-4)23(26)8-2/h8H,2,7,9-22H2,1,3-6H3
InChIKeyYBSCYKXOGLFDQY-UHFFFAOYSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.42
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 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one?
The IUPAC name of 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one (CID 90267747) is 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one.
What is the SMILES notation for 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one?
The canonical SMILES for 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one is C=CC(=O)C(C)(CC)OCCC(C)(CC)OCCCCCCCCCCCC.
What is the InChIKey of 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one?
The InChIKey is YBSCYKXOGLFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3/c1-7-11-12-13-14-15-16-17-18-19-21-27-24(5,9-3)20-22-28-25(6,10-4)23(26)8-2/h8H,2,7,9-22H2,1,3-6H3.
What are the key properties of 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one?
4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one has a molecular weight of 396.66 g/mol, XLogP of 7.42, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one is sourced from PubChem (CID 90267747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).