[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate

C31H42O6 — CID 70428869

IUPAC[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C31H42O6/c1-4-6-7-8-9-10-11-12-13-14-29(32)36-27-19-17-26(18-20-27)31(34)37-28-21-15-25(16-22-28)30(33)35-23-24(3)5-2/h15-22,24H,4-14,23H2,1-3H3
InChIKeyJKZKLYWENQDYRA-UHFFFAOYSA-N
MW510.67 g/mol
LogP7.93
Rot. Bonds17

About [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate

[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate (PubChem CID 70428869) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate.

Molecular Properties

Compound Name[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
PubChem CID70428869
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C31H42O6/c1-4-6-7-8-9-10-11-12-13-14-29(32)36-27-19-17-26(18-20-27)31(34)37-28-21-15-25(16-22-28)30(33)35-23-24(3)5-2/h15-22,24H,4-14,23H2,1-3H3
InChIKeyJKZKLYWENQDYRA-UHFFFAOYSA-N
XLogP7.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
CID 100918987
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(2-chloro-3-methylpentyl) 4-(4-tridecanoyloxyphenyl)benzoate
CID 14007861
(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
CID 14007875
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate
CID 101242587
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate?
The IUPAC name of [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate (CID 70428869) is [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate.
What is the SMILES notation for [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate?
The canonical SMILES for [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate is CCCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)cc2)cc1.
What is the InChIKey of [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate?
The InChIKey is JKZKLYWENQDYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6/c1-4-6-7-8-9-10-11-12-13-14-29(32)36-27-19-17-26(18-20-27)31(34)37-28-21-15-25(16-22-28)30(33)35-23-24(3)5-2/h15-22,24H,4-14,23H2,1-3H3.
What are the key properties of [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate?
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate has a molecular weight of 510.67 g/mol, XLogP of 7.93, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate is sourced from PubChem (CID 70428869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).