[2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C37H46O6 — CID 153304272

IUPAC[2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc2cc(-c3ccc(CCCCC)cc3)ccc2c1)COC(=O)C(=C)C(C)(C)O)C(C)O
InChIInChI=1S/C37H46O6/c1-7-8-9-10-28-13-16-31(17-14-28)33-20-19-32-21-29(15-18-34(32)22-33)11-12-30(23-42-35(39)25(2)27(4)38)24-43-36(40)26(3)37(5,6)41/h13-22,27,30,38,41H,2-3,7-12,23-24H2,1,4-6H3
InChIKeyYIQWCFGINNKVAX-UHFFFAOYSA-N
MW586.77 g/mol
LogP7.14
Rot. Bonds16

About [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 153304272) has the molecular formula C37H46O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name[2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
PubChem CID153304272
Molecular FormulaC37H46O6
Molecular Weight586.77 g/mol
Exact Mass586.33
IUPAC Name[2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc2cc(-c3ccc(CCCCC)cc3)ccc2c1)COC(=O)C(=C)C(C)(C)O)C(C)O
InChIInChI=1S/C37H46O6/c1-7-8-9-10-28-13-16-31(17-14-28)33-20-19-32-21-29(15-18-34(32)22-33)11-12-30(23-42-35(39)25(2)27(4)38)24-43-36(40)26(3)37(5,6)41/h13-22,27,30,38,41H,2-3,7-12,23-24H2,1,4-6H3
InChIKeyYIQWCFGINNKVAX-UHFFFAOYSA-N
XLogP7.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304374
[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147214669
[4-[3-ethyl-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304365
[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304360
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 146725078
[2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147778475
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246766
[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147471768
[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246752
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553

Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The IUPAC name of [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 153304272) is [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.
What is the SMILES notation for [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The canonical SMILES for [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC(CCc1ccc2cc(-c3ccc(CCCCC)cc3)ccc2c1)COC(=O)C(=C)C(C)(C)O)C(C)O.
What is the InChIKey of [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The InChIKey is YIQWCFGINNKVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O6/c1-7-8-9-10-28-13-16-31(17-14-28)33-20-19-32-21-29(15-18-34(32)22-33)11-12-30(23-42-35(39)25(2)27(4)38)24-43-36(40)26(3)37(5,6)41/h13-22,27,30,38,41H,2-3,7-12,23-24H2,1,4-6H3.
What are the key properties of [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
[2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 586.77 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 153304272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).