[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate

C31H44O5 — CID 139882304

IUPAC[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C31H44O5/c1-5-6-7-8-9-22-34-28-17-13-27(14-18-28)31(33)36-29-19-15-26(16-20-29)30(32)35-23-21-25(4)12-10-11-24(2)3/h13-20,24-25H,5-12,21-23H2,1-4H3
InChIKeyNYSXMHADPLTKHC-UHFFFAOYSA-N
MW496.69 g/mol
LogP8.26
Rot. Bonds17

About [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate

[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate (PubChem CID 139882304) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
PubChem CID139882304
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C31H44O5/c1-5-6-7-8-9-22-34-28-17-13-27(14-18-28)31(33)36-29-19-15-26(16-20-29)30(32)35-23-21-25(4)12-10-11-24(2)3/h13-20,24-25H,5-12,21-23H2,1-4H3
InChIKeyNYSXMHADPLTKHC-UHFFFAOYSA-N
XLogP8.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 58.26
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-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(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
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631

Frequently Asked Questions

What is the IUPAC name of [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate (CID 139882304) is [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCC(C)CCCC(C)C)cc2)cc1.
What is the InChIKey of [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate?
The InChIKey is NYSXMHADPLTKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5/c1-5-6-7-8-9-22-34-28-17-13-27(14-18-28)31(33)36-29-19-15-26(16-20-29)30(32)35-23-21-25(4)12-10-11-24(2)3/h13-20,24-25H,5-12,21-23H2,1-4H3.
What are the key properties of [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate?
[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate has a molecular weight of 496.69 g/mol, XLogP of 8.26, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 139882304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).