12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate

C43H44O6 — CID 19940093

IUPAC12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)OCCCCC#CC#CCCCCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H44O6/c1-2-3-13-32-47-40-27-23-36(24-28-40)35-17-21-39(22-18-35)43(46)49-41-29-25-37(26-30-41)34-15-19-38(20-16-34)42(45)48-33-14-11-9-7-5-4-6-8-10-12-31-44/h15-30,44H,2-3,8-14,31-33H2,1H3
InChIKeyOPGSGAIRHUNFLY-UHFFFAOYSA-N
MW656.82 g/mol
LogP9.31
Rot. Bonds17

About 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate

12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate (PubChem CID 19940093) has the molecular formula C43H44O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate
PubChem CID19940093
Molecular FormulaC43H44O6
Molecular Weight656.82 g/mol
Exact Mass656.31
IUPAC Name12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)OCCCCC#CC#CCCCCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H44O6/c1-2-3-13-32-47-40-27-23-36(24-28-40)35-17-21-39(22-18-35)43(46)49-41-29-25-37(26-30-41)34-15-19-38(20-16-34)42(45)48-33-14-11-9-7-5-4-6-8-10-12-31-44/h15-30,44H,2-3,8-14,31-33H2,1H3
InChIKeyOPGSGAIRHUNFLY-UHFFFAOYSA-N
XLogP9.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate?
The IUPAC name of 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate (CID 19940093) is 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate?
The canonical SMILES for 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate is CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)OCCCCC#CC#CCCCCO)cc4)cc3)cc2)cc1.
What is the InChIKey of 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate?
The InChIKey is OPGSGAIRHUNFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44O6/c1-2-3-13-32-47-40-27-23-36(24-28-40)35-17-21-39(22-18-35)43(46)49-41-29-25-37(26-30-41)34-15-19-38(20-16-34)42(45)48-33-14-11-9-7-5-4-6-8-10-12-31-44/h15-30,44H,2-3,8-14,31-33H2,1H3.
What are the key properties of 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate?
12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate has a molecular weight of 656.82 g/mol, XLogP of 9.31, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 19940093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).