hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate

C32H42O6 — CID 20582401

IUPAChexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate
SMILESC#CC#CC#COC(=O)CCCC(C)(C)c1cc(O)c(C(C)(C)CCCC(=O)OCCCCCC)cc1O
InChIInChI=1S/C32H42O6/c1-7-9-11-13-21-37-29(35)17-15-19-31(3,4)25-23-28(34)26(24-27(25)33)32(5,6)20-16-18-30(36)38-22-14-12-10-8-2/h1,23-24,33-34H,8,10,12,14-20,22H2,2-6H3
InChIKeyPVWUIODAXFBWHT-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.26
Rot. Bonds15

About hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate

hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate (PubChem CID 20582401) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate.

Molecular Properties

Compound Namehexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate
PubChem CID20582401
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Namehexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate
SMILESC#CC#CC#COC(=O)CCCC(C)(C)c1cc(O)c(C(C)(C)CCCC(=O)OCCCCCC)cc1O
InChIInChI=1S/C32H42O6/c1-7-9-11-13-21-37-29(35)17-15-19-31(3,4)25-23-28(34)26(24-27(25)33)32(5,6)20-16-18-30(36)38-22-14-12-10-8-2/h1,23-24,33-34H,8,10,12,14-20,22H2,2-6H3
InChIKeyPVWUIODAXFBWHT-UHFFFAOYSA-N
XLogP6.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate with MolForge

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Related Compounds

hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 88727908
decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate
CID 58625688
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
decyl 6,6-dimethylheptanoate
CID 141285002
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494

Frequently Asked Questions

What is the IUPAC name of hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate?
The IUPAC name of hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate (CID 20582401) is hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate.
What is the SMILES notation for hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate?
The canonical SMILES for hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate is C#CC#CC#COC(=O)CCCC(C)(C)c1cc(O)c(C(C)(C)CCCC(=O)OCCCCCC)cc1O.
What is the InChIKey of hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate?
The InChIKey is PVWUIODAXFBWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-7-9-11-13-21-37-29(35)17-15-19-31(3,4)25-23-28(34)26(24-27(25)33)32(5,6)20-16-18-30(36)38-22-14-12-10-8-2/h1,23-24,33-34H,8,10,12,14-20,22H2,2-6H3.
What are the key properties of hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate?
hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate has a molecular weight of 522.68 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate is sourced from PubChem (CID 20582401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).