(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate

C66H84O7 — CID 162088804

IUPAC(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C24H32O3.C23H30O2.C19H22O2/c1-3-5-7-8-10-20-11-13-21(14-12-20)24(25)27-23-17-15-22(16-18-23)26-19-9-6-4-2;1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2;1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h11-18H,3-10,19H2,1-2H3;11-18H,3-10H2,1-2H3;7-14H,3-6H2,1-2H3
InChIKeyZDHZNTPHALEOCA-UHFFFAOYSA-N
MW989.39 g/mol
LogP17.92
Rot. Bonds28

About (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate

(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate (PubChem CID 162088804) has the molecular formula C66H84O7 and a molecular weight of 989.39 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
PubChem CID162088804
Molecular FormulaC66H84O7
Molecular Weight989.39 g/mol
Exact Mass988.62
IUPAC Name(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C24H32O3.C23H30O2.C19H22O2/c1-3-5-7-8-10-20-11-13-21(14-12-20)24(25)27-23-17-15-22(16-18-23)26-19-9-6-4-2;1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2;1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h11-18H,3-10,19H2,1-2H3;11-18H,3-10H2,1-2H3;7-14H,3-6H2,1-2H3
InChIKeyZDHZNTPHALEOCA-UHFFFAOYSA-N
XLogP17.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.39
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate?
The IUPAC name of (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate (CID 162088804) is (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate?
The InChIKey is ZDHZNTPHALEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3.C23H30O2.C19H22O2/c1-3-5-7-8-10-20-11-13-21(14-12-20)24(25)27-23-17-15-22(16-18-23)26-19-9-6-4-2;1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2;1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h11-18H,3-10,19H2,1-2H3;11-18H,3-10H2,1-2H3;7-14H,3-6H2,1-2H3.
What are the key properties of (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate?
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate has a molecular weight of 989.39 g/mol, XLogP of 17.92, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate is sourced from PubChem (CID 162088804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).