(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

C35H46O3 — CID 88968147

IUPAC(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
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CCOOC)cc3)c(C)c2)cc1C)CC
InChIInChI=1S/C35H46O3/c1-8-34(36,9-2)22-20-29-16-17-31(24-26(29)5)35(10-3,11-4)32-18-19-33(27(6)25-32)30-14-12-28(13-15-30)21-23-38-37-7/h12-20,22,24-25,36H,8-11,21,23H2,1-7H3/b22-20+
InChIKeyAEWGXRYXGCUXTP-LSDHQDQOSA-N
MW514.75 g/mol
LogP8.76
Rot. Bonds13

About (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

(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 (PubChem CID 88968147) has the molecular formula C35H46O3 and a molecular weight of 514.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88968147
Molecular FormulaC35H46O3
Molecular Weight514.75 g/mol
Exact Mass514.34
IUPAC Name(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
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CCOOC)cc3)c(C)c2)cc1C)CC
InChIInChI=1S/C35H46O3/c1-8-34(36,9-2)22-20-29-16-17-31(24-26(29)5)35(10-3,11-4)32-18-19-33(27(6)25-32)30-14-12-28(13-15-30)21-23-38-37-7/h12-20,22,24-25,36H,8-11,21,23H2,1-7H3/b22-20+
InChIKeyAEWGXRYXGCUXTP-LSDHQDQOSA-N
XLogP8.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 58.76
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CCOOC)cc3)c(C)c2)cc1C)CC.
What is the InChIKey of (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?
The InChIKey is AEWGXRYXGCUXTP-LSDHQDQOSA-N. The full InChI is InChI=1S/C35H46O3/c1-8-34(36,9-2)22-20-29-16-17-31(24-26(29)5)35(10-3,11-4)32-18-19-33(27(6)25-32)30-14-12-28(13-15-30)21-23-38-37-7/h12-20,22,24-25,36H,8-11,21,23H2,1-7H3/b22-20+.
What are the key properties of (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?
(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 has a molecular weight of 514.75 g/mol, XLogP of 8.76, 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-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol is sourced from PubChem (CID 88968147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).