(E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol

C34H44O3 — CID 88968209

IUPAC(E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccccc3CCOOC)cc2)cc1C)CC
InChIInChI=1S/C34H44O3/c1-7-33(35,8-2)23-21-27-15-20-31(25-26(27)5)34(9-3,10-4)30-18-16-29(17-19-30)32-14-12-11-13-28(32)22-24-37-36-6/h11-21,23,25,35H,7-10,22,24H2,1-6H3/b23-21+
InChIKeyVMODCTYYFGSGTP-XTQSDGFTSA-N
MW500.72 g/mol
LogP8.45
Rot. Bonds13

About (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol

(E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol (PubChem CID 88968209) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
PubChem CID88968209
Molecular FormulaC34H44O3
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Name(E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccccc3CCOOC)cc2)cc1C)CC
InChIInChI=1S/C34H44O3/c1-7-33(35,8-2)23-21-27-15-20-31(25-26(27)5)34(9-3,10-4)30-18-16-29(17-19-30)32-14-12-11-13-28(32)22-24-37-36-6/h11-21,23,25,35H,7-10,22,24H2,1-6H3/b23-21+
InChIKeyVMODCTYYFGSGTP-XTQSDGFTSA-N
XLogP8.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 88968147
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
CID 58184034
methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate
CID 67065170
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
CID 88968155
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 67065065
(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-4-methoxyphenyl]acetate
CID 158909719
(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate
CID 159662092
[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate
CID 58184062
CID 89288793
CID 89288793
4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598513

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
The IUPAC name of (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol (CID 88968209) is (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol.
What is the SMILES notation for (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
The canonical SMILES for (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccccc3CCOOC)cc2)cc1C)CC.
What is the InChIKey of (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
The InChIKey is VMODCTYYFGSGTP-XTQSDGFTSA-N. The full InChI is InChI=1S/C34H44O3/c1-7-33(35,8-2)23-21-27-15-20-31(25-26(27)5)34(9-3,10-4)30-18-16-29(17-19-30)32-14-12-11-13-28(32)22-24-37-36-6/h11-21,23,25,35H,7-10,22,24H2,1-6H3/b23-21+.
What are the key properties of (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
(E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol has a molecular weight of 500.72 g/mol, XLogP of 8.45, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol is sourced from PubChem (CID 88968209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).