4-decoxy-2-isocyanatooxybenzoic acid

C18H25NO5 — CID 174445974

IUPAC4-decoxy-2-isocyanatooxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(ON=C=O)c1
InChIInChI=1S/C18H25NO5/c1-2-3-4-5-6-7-8-9-12-23-15-10-11-16(18(21)22)17(13-15)24-19-14-20/h10-11,13H,2-9,12H2,1H3,(H,21,22)
InChIKeyQOIKLGQSDNRJBN-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.53
Rot. Bonds13

About 4-decoxy-2-isocyanatooxybenzoic acid

4-decoxy-2-isocyanatooxybenzoic acid (PubChem CID 174445974) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-decoxy-2-isocyanatooxybenzoic acid.

Molecular Properties

Compound Name4-decoxy-2-isocyanatooxybenzoic acid
PubChem CID174445974
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name4-decoxy-2-isocyanatooxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(ON=C=O)c1
InChIInChI=1S/C18H25NO5/c1-2-3-4-5-6-7-8-9-12-23-15-10-11-16(18(21)22)17(13-15)24-19-14-20/h10-11,13H,2-9,12H2,1H3,(H,21,22)
InChIKeyQOIKLGQSDNRJBN-UHFFFAOYSA-N
XLogP4.53
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-isocyanatooxy-4-octoxybenzoic acid
CID 87509344
4-butoxy-2-isocyanatooxybenzoic acid
CID 174444181
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
2,5-didodecoxybenzoic acid
CID 168826367
2-octadecoxyterephthalic acid
CID 142668937
2-pentoxyterephthalic acid
CID 86182031
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
2-amino-5-heptoxybenzoic acid
CID 54888058
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-2-isocyanatooxybenzoic acid?
The IUPAC name of 4-decoxy-2-isocyanatooxybenzoic acid (CID 174445974) is 4-decoxy-2-isocyanatooxybenzoic acid.
What is the SMILES notation for 4-decoxy-2-isocyanatooxybenzoic acid?
The canonical SMILES for 4-decoxy-2-isocyanatooxybenzoic acid is CCCCCCCCCCOc1ccc(C(=O)O)c(ON=C=O)c1.
What is the InChIKey of 4-decoxy-2-isocyanatooxybenzoic acid?
The InChIKey is QOIKLGQSDNRJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-3-4-5-6-7-8-9-12-23-15-10-11-16(18(21)22)17(13-15)24-19-14-20/h10-11,13H,2-9,12H2,1H3,(H,21,22).
What are the key properties of 4-decoxy-2-isocyanatooxybenzoic acid?
4-decoxy-2-isocyanatooxybenzoic acid has a molecular weight of 335.40 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-2-isocyanatooxybenzoic acid is sourced from PubChem (CID 174445974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).