[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate

C36H44O3 — CID 134246369

IUPAC[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)C1CC=C(c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)CC1
InChIInChI=1S/C36H44O3/c1-4-5-6-7-27-8-9-35-25-34(19-18-33(35)24-27)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32(20-22-37)21-23-39-36(38)26(2)3/h8-10,14-19,24-25,30,32,37H,2,4-7,11-13,20-23H2,1,3H3
InChIKeyZYYMGHGKDWRNBP-UHFFFAOYSA-N
MW524.75 g/mol
LogP8.93
Rot. Bonds13

About [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate

[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate (PubChem CID 134246369) has the molecular formula C36H44O3 and a molecular weight of 524.75 g/mol. Its IUPAC name is [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
PubChem CID134246369
Molecular FormulaC36H44O3
Molecular Weight524.75 g/mol
Exact Mass524.33
IUPAC Name[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)C1CC=C(c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)CC1
InChIInChI=1S/C36H44O3/c1-4-5-6-7-27-8-9-35-25-34(19-18-33(35)24-27)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32(20-22-37)21-23-39-36(38)26(2)3/h8-10,14-19,24-25,30,32,37H,2,4-7,11-13,20-23H2,1,3H3
InChIKeyZYYMGHGKDWRNBP-UHFFFAOYSA-N
XLogP8.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 145411912
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245839
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
2-(4-methylcyclohexen-1-yl)-6-pentylnaphthalene
CID 20500624
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246102
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 163755739
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
[5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245286

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate (CID 134246369) is [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCO)C1CC=C(c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)CC1.
What is the InChIKey of [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate?
The InChIKey is ZYYMGHGKDWRNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O3/c1-4-5-6-7-27-8-9-35-25-34(19-18-33(35)24-27)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32(20-22-37)21-23-39-36(38)26(2)3/h8-10,14-19,24-25,30,32,37H,2,4-7,11-13,20-23H2,1,3H3.
What are the key properties of [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate?
[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate has a molecular weight of 524.75 g/mol, XLogP of 8.93, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).