ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate

C33H44O4 — CID 58598487

IUPACethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(C(CC)(CC)c2ccc(C#CC3(O)CCCC3)c(C)c2)cc1C
InChIInChI=1S/C33H44O4/c1-6-33(7-2,28-15-14-27(25(4)23-28)18-21-32(35)19-10-11-20-32)29-16-17-30(26(5)24-29)37-22-12-9-13-31(34)36-8-3/h14-17,23-24,35H,6-13,19-20,22H2,1-5H3
InChIKeyMNKMTFDMYVKIFX-UHFFFAOYSA-N
MW504.71 g/mol
LogP7.18
Rot. Bonds11

About ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate

ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate (PubChem CID 58598487) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
PubChem CID58598487
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Nameethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(C(CC)(CC)c2ccc(C#CC3(O)CCCC3)c(C)c2)cc1C
InChIInChI=1S/C33H44O4/c1-6-33(7-2,28-15-14-27(25(4)23-28)18-21-32(35)19-10-11-20-32)29-16-17-30(26(5)24-29)37-22-12-9-13-31(34)36-8-3/h14-17,23-24,35H,6-13,19-20,22H2,1-5H3
InChIKeyMNKMTFDMYVKIFX-UHFFFAOYSA-N
XLogP7.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate (CID 58598487) is ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate is CCOC(=O)CCCCOc1ccc(C(CC)(CC)c2ccc(C#CC3(O)CCCC3)c(C)c2)cc1C.
What is the InChIKey of ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
The InChIKey is MNKMTFDMYVKIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c1-6-33(7-2,28-15-14-27(25(4)23-28)18-21-32(35)19-10-11-20-32)29-16-17-30(26(5)24-29)37-22-12-9-13-31(34)36-8-3/h14-17,23-24,35H,6-13,19-20,22H2,1-5H3.
What are the key properties of ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate has a molecular weight of 504.71 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate is sourced from PubChem (CID 58598487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).