(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate

C33H40O8 — CID 58019587

IUPAC(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate
SMILESCC(=O)Oc1ccc2cc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCCCCO)cc3)ccc2c1
InChIInChI=1S/C33H40O8/c1-25(35)40-30-18-14-28-24-31(19-15-27(28)23-30)41-33(37)26-12-16-29(17-13-26)38-21-9-4-2-3-5-10-22-39-32(36)11-7-6-8-20-34/h12-19,23-24,34H,2-11,20-22H2,1H3
InChIKeyVVDCWAUHZPDBRY-UHFFFAOYSA-N
MW564.68 g/mol
LogP6.80
Rot. Bonds18

About (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate

(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate (PubChem CID 58019587) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate.

Molecular Properties

Compound Name(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate
PubChem CID58019587
Molecular FormulaC33H40O8
Molecular Weight564.68 g/mol
Exact Mass564.27
IUPAC Name(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate
SMILESCC(=O)Oc1ccc2cc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCCCCO)cc3)ccc2c1
InChIInChI=1S/C33H40O8/c1-25(35)40-30-18-14-28-24-31(19-15-27(28)23-30)41-33(37)26-12-16-29(17-13-26)38-21-9-4-2-3-5-10-22-39-32(36)11-7-6-8-20-34/h12-19,23-24,34H,2-11,20-22H2,1H3
InChIKeyVVDCWAUHZPDBRY-UHFFFAOYSA-N
XLogP6.80
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate
CID 87256289
1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
CID 171581163
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
CID 168916997
(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 59197112
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
(6-acetyloxynaphthalen-2-yl) 4-[7-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]heptoxy]benzoate;8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate;[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexyl]phenyl] 4-methylbenzoate;[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;bis([4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methylbenzoate)
CID 160994589

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate?
The IUPAC name of (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate (CID 58019587) is (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate.
What is the SMILES notation for (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate?
The canonical SMILES for (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate is CC(=O)Oc1ccc2cc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCCCCO)cc3)ccc2c1.
What is the InChIKey of (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate?
The InChIKey is VVDCWAUHZPDBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O8/c1-25(35)40-30-18-14-28-24-31(19-15-27(28)23-30)41-33(37)26-12-16-29(17-13-26)38-21-9-4-2-3-5-10-22-39-32(36)11-7-6-8-20-34/h12-19,23-24,34H,2-11,20-22H2,1H3.
What are the key properties of (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate?
(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate has a molecular weight of 564.68 g/mol, XLogP of 6.80, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate is sourced from PubChem (CID 58019587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).