(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol

C37H53NO3 — CID 89288854

IUPAC(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol
SMILESCCOOCCc1ccc(-c2c(C)cc(C(CC)(CC)C3(C)C=CC(/C=C/C(O)(CC)CC)=C(C)C3)cc2C)nc1
InChIInChI=1S/C37H53NO3/c1-10-36(39,11-2)21-18-31-17-20-35(9,25-29(31)8)37(12-3,13-4)32-23-27(6)34(28(7)24-32)33-16-15-30(26-38-33)19-22-41-40-14-5/h15-18,20-21,23-24,26,39H,10-14,19,22,25H2,1-9H3/b21-18+
InChIKeyCLFZQMTWXXBGQY-DYTRJAOYSA-N
MW559.84 g/mol
LogP9.32
Rot. Bonds14

About (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol

(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol (PubChem CID 89288854) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol
PubChem CID89288854
Molecular FormulaC37H53NO3
Molecular Weight559.84 g/mol
Exact Mass559.40
IUPAC Name(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol
SMILESCCOOCCc1ccc(-c2c(C)cc(C(CC)(CC)C3(C)C=CC(/C=C/C(O)(CC)CC)=C(C)C3)cc2C)nc1
InChIInChI=1S/C37H53NO3/c1-10-36(39,11-2)21-18-31-17-20-35(9,25-29(31)8)37(12-3,13-4)32-23-27(6)34(28(7)24-32)33-16-15-30(26-38-33)19-22-41-40-14-5/h15-18,20-21,23-24,26,39H,10-14,19,22,25H2,1-9H3/b21-18+
InChIKeyCLFZQMTWXXBGQY-DYTRJAOYSA-N
XLogP9.32
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol?
The IUPAC name of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol (CID 89288854) is (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol.
What is the SMILES notation for (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol?
The canonical SMILES for (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol is CCOOCCc1ccc(-c2c(C)cc(C(CC)(CC)C3(C)C=CC(/C=C/C(O)(CC)CC)=C(C)C3)cc2C)nc1.
What is the InChIKey of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol?
The InChIKey is CLFZQMTWXXBGQY-DYTRJAOYSA-N. The full InChI is InChI=1S/C37H53NO3/c1-10-36(39,11-2)21-18-31-17-20-35(9,25-29(31)8)37(12-3,13-4)32-23-27(6)34(28(7)24-32)33-16-15-30(26-38-33)19-22-41-40-14-5/h15-18,20-21,23-24,26,39H,10-14,19,22,25H2,1-9H3/b21-18+.
What are the key properties of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol?
(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol has a molecular weight of 559.84 g/mol, XLogP of 9.32, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3,5-dimethylphenyl]pentan-3-yl]-2,4-dimethylcyclohexa-1,5-dien-1-yl]pent-1-en-3-ol is sourced from PubChem (CID 89288854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).