pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate

C35H40O7 — CID 58027852

IUPACpentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H40O7/c1-4-5-8-24-41-34(37)29-13-11-27(12-14-29)28-15-21-32(22-16-28)42-35(38)30-17-19-31(20-18-30)39-23-9-6-7-10-25-40-33(36)26(2)3/h11-22H,2,4-10,23-25H2,1,3H3
InChIKeyGCXONXSQTMESMU-UHFFFAOYSA-N
MW572.70 g/mol
LogP7.98
Rot. Bonds17

About pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate

pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 58027852) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Namepentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
PubChem CID58027852
Molecular FormulaC35H40O7
Molecular Weight572.70 g/mol
Exact Mass572.28
IUPAC Namepentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H40O7/c1-4-5-8-24-41-34(37)29-13-11-27(12-14-29)28-15-21-32(22-16-28)42-35(38)30-17-19-31(20-18-30)39-23-9-6-7-10-25-40-33(36)26(2)3/h11-22H,2,4-10,23-25H2,1,3H3
InChIKeyGCXONXSQTMESMU-UHFFFAOYSA-N
XLogP7.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 58019613
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?
The IUPAC name of pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate (CID 58027852) is pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?
The canonical SMILES for pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2)cc1.
What is the InChIKey of pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?
The InChIKey is GCXONXSQTMESMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O7/c1-4-5-8-24-41-34(37)29-13-11-27(12-14-29)28-15-21-32(22-16-28)42-35(38)30-17-19-31(20-18-30)39-23-9-6-7-10-25-40-33(36)26(2)3/h11-22H,2,4-10,23-25H2,1,3H3.
What are the key properties of pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 572.70 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 58027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).