1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one

C36H50O4 — CID 123292314

IUPAC1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCOCOc1ccc(C=CC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C36H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-39-31-40-33-27-25-32(30-34(33)38-5)26-28-35(37)36(2,3)4/h7-8,10-11,13-14,16-17,19-20,22-23,25-28,30H,6,9,12,15,18,21,24,29,31H2,1-5H3
InChIKeyUMHYFUKILQWOPT-UHFFFAOYSA-N
MW546.79 g/mol
LogP9.76
Rot. Bonds20

About 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one

1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one (PubChem CID 123292314) has the molecular formula C36H50O4 and a molecular weight of 546.79 g/mol. Its IUPAC name is 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one
PubChem CID123292314
Molecular FormulaC36H50O4
Molecular Weight546.79 g/mol
Exact Mass546.37
IUPAC Name1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCOCOc1ccc(C=CC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C36H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-39-31-40-33-27-25-32(30-34(33)38-5)26-28-35(37)36(2,3)4/h7-8,10-11,13-14,16-17,19-20,22-23,25-28,30H,6,9,12,15,18,21,24,29,31H2,1-5H3
InChIKeyUMHYFUKILQWOPT-UHFFFAOYSA-N
XLogP9.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763545
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-6-(3,4-dimethoxyphenyl)-2-methylhex-5-en-2-ol
CID 98016041
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-N-[4-[5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]butyl]penta-2,4-dienamide
CID 54488772
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
CID 54184584
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one (CID 123292314) is 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one is CCC=CCC=CCC=CCC=CCC=CCC=CCCOCOc1ccc(C=CC(=O)C(C)(C)C)cc1OC.
What is the InChIKey of 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one?
The InChIKey is UMHYFUKILQWOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-39-31-40-33-27-25-32(30-34(33)38-5)26-28-35(37)36(2,3)4/h7-8,10-11,13-14,16-17,19-20,22-23,25-28,30H,6,9,12,15,18,21,24,29,31H2,1-5H3.
What are the key properties of 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one?
1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one has a molecular weight of 546.79 g/mol, XLogP of 9.76, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 123292314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).