4-nonoxycarbonyloxybenzoic acid;hydrochloride

C17H25ClO5 — CID 67933333

IUPAC4-nonoxycarbonyloxybenzoic acid;hydrochloride
SMILESCCCCCCCCCOC(=O)Oc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C17H24O5.ClH/c1-2-3-4-5-6-7-8-13-21-17(20)22-15-11-9-14(10-12-15)16(18)19;/h9-12H,2-8,13H2,1H3,(H,18,19);1H
InChIKeyIKOWTMKXSOYOJA-UHFFFAOYSA-N
MW344.83 g/mol
LogP5.07
Rot. Bonds10

About 4-nonoxycarbonyloxybenzoic acid;hydrochloride

4-nonoxycarbonyloxybenzoic acid;hydrochloride (PubChem CID 67933333) has the molecular formula C17H25ClO5 and a molecular weight of 344.83 g/mol. Its IUPAC name is 4-nonoxycarbonyloxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-nonoxycarbonyloxybenzoic acid;hydrochloride
PubChem CID67933333
Molecular FormulaC17H25ClO5
Molecular Weight344.83 g/mol
Exact Mass344.14
IUPAC Name4-nonoxycarbonyloxybenzoic acid;hydrochloride
SMILESCCCCCCCCCOC(=O)Oc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C17H24O5.ClH/c1-2-3-4-5-6-7-8-13-21-17(20)22-15-11-9-14(10-12-15)16(18)19;/h9-12H,2-8,13H2,1H3,(H,18,19);1H
InChIKeyIKOWTMKXSOYOJA-UHFFFAOYSA-N
XLogP5.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.83
LogP ≤ 55.07
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'}

Analyze 4-nonoxycarbonyloxybenzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-dodecoxycarbonyloxybenzoic acid
CID 54565697
(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-nonoxycarbonyloxybenzoic acid;hydrochloride?
The IUPAC name of 4-nonoxycarbonyloxybenzoic acid;hydrochloride (CID 67933333) is 4-nonoxycarbonyloxybenzoic acid;hydrochloride.
What is the SMILES notation for 4-nonoxycarbonyloxybenzoic acid;hydrochloride?
The canonical SMILES for 4-nonoxycarbonyloxybenzoic acid;hydrochloride is CCCCCCCCCOC(=O)Oc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-nonoxycarbonyloxybenzoic acid;hydrochloride?
The InChIKey is IKOWTMKXSOYOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5.ClH/c1-2-3-4-5-6-7-8-13-21-17(20)22-15-11-9-14(10-12-15)16(18)19;/h9-12H,2-8,13H2,1H3,(H,18,19);1H.
What are the key properties of 4-nonoxycarbonyloxybenzoic acid;hydrochloride?
4-nonoxycarbonyloxybenzoic acid;hydrochloride has a molecular weight of 344.83 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonoxycarbonyloxybenzoic acid;hydrochloride is sourced from PubChem (CID 67933333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).