4-dodecoxycarbonyloxybenzoic acid

C20H30O5 — CID 54565697

IUPAC4-dodecoxycarbonyloxybenzoic acid
SMILESCCCCCCCCCCCCOC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-7-8-9-10-11-16-24-20(23)25-18-14-12-17(13-15-18)19(21)22/h12-15H,2-11,16H2,1H3,(H,21,22)
InChIKeyZTQWEQIJWPOHKR-UHFFFAOYSA-N
MW350.45 g/mol
LogP5.82
Rot. Bonds13

About 4-dodecoxycarbonyloxybenzoic acid

4-dodecoxycarbonyloxybenzoic acid (PubChem CID 54565697) has the molecular formula C20H30O5 and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-dodecoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-dodecoxycarbonyloxybenzoic acid
PubChem CID54565697
Molecular FormulaC20H30O5
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name4-dodecoxycarbonyloxybenzoic acid
SMILESCCCCCCCCCCCCOC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-7-8-9-10-11-16-24-20(23)25-18-14-12-17(13-15-18)19(21)22/h12-15H,2-11,16H2,1H3,(H,21,22)
InChIKeyZTQWEQIJWPOHKR-UHFFFAOYSA-N
XLogP5.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
(4-aminophenyl) decyl carbonate
CID 139745082
(4-decylphenyl) heptyl carbonate
CID 118690290
4-(2-propoxyethoxycarbonyloxy)benzoic acid
CID 170391078
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
ethane;4-octoxybenzoic acid
CID 144740890
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
butyl (4-decylphenyl) carbonate
CID 118690266
[4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate
CID 91711195
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxycarbonyloxybenzoic acid?
The IUPAC name of 4-dodecoxycarbonyloxybenzoic acid (CID 54565697) is 4-dodecoxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-dodecoxycarbonyloxybenzoic acid?
The canonical SMILES for 4-dodecoxycarbonyloxybenzoic acid is CCCCCCCCCCCCOC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-dodecoxycarbonyloxybenzoic acid?
The InChIKey is ZTQWEQIJWPOHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-4-5-6-7-8-9-10-11-16-24-20(23)25-18-14-12-17(13-15-18)19(21)22/h12-15H,2-11,16H2,1H3,(H,21,22).
What are the key properties of 4-dodecoxycarbonyloxybenzoic acid?
4-dodecoxycarbonyloxybenzoic acid has a molecular weight of 350.45 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxycarbonyloxybenzoic acid is sourced from PubChem (CID 54565697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).