2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid

C18H23NO5 — CID 2914119

IUPAC2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCC(O)COCC1CC=CCC1
InChIInChI=1S/C18H23NO5/c20-14(12-24-11-13-6-2-1-3-7-13)10-19-17(21)15-8-4-5-9-16(15)18(22)23/h1-2,4-5,8-9,13-14,20H,3,6-7,10-12H2,(H,19,21)(H,22,23)
InChIKeyDIMHCPUPJMZIFO-UHFFFAOYSA-N
MW333.38 g/mol
LogP1.85
Rot. Bonds8

About 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid

2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid (PubChem CID 2914119) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid
PubChem CID2914119
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCC(O)COCC1CC=CCC1
InChIInChI=1S/C18H23NO5/c20-14(12-24-11-13-6-2-1-3-7-13)10-19-17(21)15-8-4-5-9-16(15)18(22)23/h1-2,4-5,8-9,13-14,20H,3,6-7,10-12H2,(H,19,21)(H,22,23)
InChIKeyDIMHCPUPJMZIFO-UHFFFAOYSA-N
XLogP1.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid (CID 2914119) is 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCC(O)COCC1CC=CCC1.
What is the InChIKey of 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
The InChIKey is DIMHCPUPJMZIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c20-14(12-24-11-13-6-2-1-3-7-13)10-19-17(21)15-8-4-5-9-16(15)18(22)23/h1-2,4-5,8-9,13-14,20H,3,6-7,10-12H2,(H,19,21)(H,22,23).
What are the key properties of 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid?
2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid has a molecular weight of 333.38 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2914119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).