[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate

C38H48O7 — CID 102398510

IUPAC[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCC)cc3)cc2)cc1
InChIInChI=1S/C38H48O7/c1-4-6-7-8-9-10-11-12-13-14-28-42-33-22-16-31(17-23-33)37(40)44-35-26-20-32(21-27-35)38(41)45-34-24-18-30(19-25-34)36(39)43-29(3)15-5-2/h16-27,29H,4-15,28H2,1-3H3
InChIKeyDKGRVIXKMWDHET-UHFFFAOYSA-N
MW616.80 g/mol
LogP9.77
Rot. Bonds20

About [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate

[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate (PubChem CID 102398510) has the molecular formula C38H48O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
PubChem CID102398510
Molecular FormulaC38H48O7
Molecular Weight616.80 g/mol
Exact Mass616.34
IUPAC Name[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCC)cc3)cc2)cc1
InChIInChI=1S/C38H48O7/c1-4-6-7-8-9-10-11-12-13-14-28-42-33-22-16-31(17-23-33)37(40)44-35-26-20-32(21-27-35)38(41)45-34-24-18-30(19-25-34)36(39)43-29(3)15-5-2/h16-27,29H,4-15,28H2,1-3H3
InChIKeyDKGRVIXKMWDHET-UHFFFAOYSA-N
XLogP9.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 59.77
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-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate (CID 102398510) is [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate?
The InChIKey is DKGRVIXKMWDHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O7/c1-4-6-7-8-9-10-11-12-13-14-28-42-33-22-16-31(17-23-33)37(40)44-35-26-20-32(21-27-35)38(41)45-34-24-18-30(19-25-34)36(39)43-29(3)15-5-2/h16-27,29H,4-15,28H2,1-3H3.
What are the key properties of [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate?
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate has a molecular weight of 616.80 g/mol, XLogP of 9.77, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102398510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).