[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate

C34H50O5 — CID 14250991

IUPAC[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C34H50O5/c1-5-6-7-8-9-10-11-12-13-25-37-31-21-17-30(18-22-31)34(36)39-32-23-19-29(20-24-32)33(35)38-26-28(4)16-14-15-27(2)3/h17-24,27-28H,5-16,25-26H2,1-4H3
InChIKeyYFTQELSOEZTUBV-UHFFFAOYSA-N
MW538.77 g/mol
LogP9.43
Rot. Bonds20

About [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate

[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate (PubChem CID 14250991) has the molecular formula C34H50O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate.

Molecular Properties

Compound Name[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
PubChem CID14250991
Molecular FormulaC34H50O5
Molecular Weight538.77 g/mol
Exact Mass538.37
IUPAC Name[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C34H50O5/c1-5-6-7-8-9-10-11-12-13-25-37-31-21-17-30(18-22-31)34(36)39-32-23-19-29(20-24-32)33(35)38-26-28(4)16-14-15-27(2)3/h17-24,27-28H,5-16,25-26H2,1-4H3
InChIKeyYFTQELSOEZTUBV-UHFFFAOYSA-N
XLogP9.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate?
The IUPAC name of [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate (CID 14250991) is [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate.
What is the SMILES notation for [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate?
The canonical SMILES for [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CCCC(C)C)cc2)cc1.
What is the InChIKey of [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate?
The InChIKey is YFTQELSOEZTUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O5/c1-5-6-7-8-9-10-11-12-13-25-37-31-21-17-30(18-22-31)34(36)39-32-23-19-29(20-24-32)33(35)38-26-28(4)16-14-15-27(2)3/h17-24,27-28H,5-16,25-26H2,1-4H3.
What are the key properties of [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate?
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate has a molecular weight of 538.77 g/mol, XLogP of 9.43, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate is sourced from PubChem (CID 14250991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).