4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one

C31H44O4 — CID 123631626

IUPAC4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCC(CC)(CC)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H44O4/c1-9-30(10-2,21-22-34-31(11-3,12-4)28(33)23(5)6)35-27-19-15-25(16-20-27)29(7,8)24-13-17-26(32)18-14-24/h13-20,32H,5,9-12,21-22H2,1-4,6-8H3
InChIKeyOWALOQNMNRADOT-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.77
Rot. Bonds14

About 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one

4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one (PubChem CID 123631626) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one
PubChem CID123631626
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCC(CC)(CC)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H44O4/c1-9-30(10-2,21-22-34-31(11-3,12-4)28(33)23(5)6)35-27-19-15-25(16-20-27)29(7,8)24-13-17-26(32)18-14-24/h13-20,32H,5,9-12,21-22H2,1-4,6-8H3
InChIKeyOWALOQNMNRADOT-UHFFFAOYSA-N
XLogP7.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane
CID 142098773
2-(2-hydroxyethoxy)ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(2-methylprop-2-enoic acid)
CID 67847985
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158568782
4-[2-[3-(4-hydroxyphenoxy)-3-methylbutoxy]butan-2-yl]phenol
CID 145357107
[1,2,2,2-tetraethoxy-1-[4-[2-[4-[1,2,2,2-tetraethoxy-1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 2-methylprop-2-enoate
CID 54387350
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
[2-methyl-4-[2-[4-[2-[4-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 89135330
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol
CID 123286390
5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one
CID 161274119
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
CID 139548622

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one?
The IUPAC name of 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one (CID 123631626) is 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one.
What is the SMILES notation for 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one?
The canonical SMILES for 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one is C=C(C)C(=O)C(CC)(CC)OCCC(CC)(CC)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one?
The InChIKey is OWALOQNMNRADOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-9-30(10-2,21-22-34-31(11-3,12-4)28(33)23(5)6)35-27-19-15-25(16-20-27)29(7,8)24-13-17-26(32)18-14-24/h13-20,32H,5,9-12,21-22H2,1-4,6-8H3.
What are the key properties of 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one?
4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one has a molecular weight of 480.69 g/mol, XLogP of 7.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-ethyl-3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]pentoxy]-2-methylhex-1-en-3-one is sourced from PubChem (CID 123631626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).