4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one

C21H32O3 — CID 126495450

IUPAC4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(CC)OC1=CC=CCC=C1
InChIInChI=1S/C21H32O3/c1-7-20(5,24-18-13-11-9-10-12-14-18)15-16-23-21(6,8-2)19(22)17(3)4/h9,11-14H,3,7-8,10,15-16H2,1-2,4-6H3
InChIKeyDOKULKRCWMQRQK-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.29
Rot. Bonds10

About 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one

4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one (PubChem CID 126495450) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
PubChem CID126495450
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(CC)OC1=CC=CCC=C1
InChIInChI=1S/C21H32O3/c1-7-20(5,24-18-13-11-9-10-12-14-18)15-16-23-21(6,8-2)19(22)17(3)4/h9,11-14H,3,7-8,10,15-16H2,1-2,4-6H3
InChIKeyDOKULKRCWMQRQK-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.29
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 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The IUPAC name of 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one (CID 126495450) is 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The canonical SMILES for 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one is C=C(C)C(=O)C(C)(CC)OCCC(C)(CC)OC1=CC=CCC=C1.
What is the InChIKey of 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The InChIKey is DOKULKRCWMQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-20(5,24-18-13-11-9-10-12-14-18)15-16-23-21(6,8-2)19(22)17(3)4/h9,11-14H,3,7-8,10,15-16H2,1-2,4-6H3.
What are the key properties of 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one has a molecular weight of 332.48 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one is sourced from PubChem (CID 126495450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).