4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one

C32H42O6 — CID 144522134

IUPAC4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCC(C)(C)Oc1ccc(-c2ccc(OC(C)(C)COC(C)(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C32H42O6/c1-11-27(33)31(7,8)35-21-29(3,4)37-25-17-13-23(14-18-25)24-15-19-26(20-16-24)38-30(5,6)22-36-32(9,10)28(34)12-2/h11-20H,1-2,21-22H2,3-10H3
InChIKeyZQVAVYLVIRKZDC-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.77
Rot. Bonds15

About 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one

4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one (PubChem CID 144522134) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one
PubChem CID144522134
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCC(C)(C)Oc1ccc(-c2ccc(OC(C)(C)COC(C)(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C32H42O6/c1-11-27(33)31(7,8)35-21-29(3,4)37-25-17-13-23(14-18-25)24-15-19-26(20-16-24)38-30(5,6)22-36-32(9,10)28(34)12-2/h11-20H,1-2,21-22H2,3-10H3
InChIKeyZQVAVYLVIRKZDC-UHFFFAOYSA-N
XLogP6.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one with MolForge

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Related Compounds

4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191
4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one
CID 141088835
4-(4-benzoylphenoxy)-4-methylpent-1-en-3-one
CID 141463352
4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
CID 145144178
1-methyl-4-(2-methylpent-4-en-2-yloxy)benzene
CID 123423691
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate
CID 89187894
2-(4-fluorophenoxy)-2-methyl-N,N-bis(prop-2-enyl)propanamide
CID 78800718
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
2-methyl-2-(4-pyridin-4-ylphenoxy)propanoic acid
CID 117051509
2-methyl-2-prop-2-enoxy-1-[4-(2-prop-2-enoxyethoxy)phenyl]propan-1-one
CID 23436647
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one?
The IUPAC name of 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one (CID 144522134) is 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one?
The canonical SMILES for 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one is C=CC(=O)C(C)(C)OCC(C)(C)Oc1ccc(-c2ccc(OC(C)(C)COC(C)(C)C(=O)C=C)cc2)cc1.
What is the InChIKey of 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one?
The InChIKey is ZQVAVYLVIRKZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-11-27(33)31(7,8)35-21-29(3,4)37-25-17-13-23(14-18-25)24-15-19-26(20-16-24)38-30(5,6)22-36-32(9,10)28(34)12-2/h11-20H,1-2,21-22H2,3-10H3.
What are the key properties of 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one?
4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one has a molecular weight of 522.68 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one is sourced from PubChem (CID 144522134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).