methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate

C16H23NO5 — CID 42646080

IUPACmethyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate
SMILESCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C16H23NO5/c1-4-5-6-7-10-17-16(19)22-13-9-8-12(15(18)21-3)11-14(13)20-2/h8-9,11H,4-7,10H2,1-3H3,(H,17,19)
InChIKeyAOJZCLHMKVASSD-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.15
Rot. Bonds8

About methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate

methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate (PubChem CID 42646080) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate
PubChem CID42646080
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate
SMILESCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C16H23NO5/c1-4-5-6-7-10-17-16(19)22-13-9-8-12(15(18)21-3)11-14(13)20-2/h8-9,11H,4-7,10H2,1-3H3,(H,17,19)
InChIKeyAOJZCLHMKVASSD-UHFFFAOYSA-N
XLogP3.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate?
The IUPAC name of methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate (CID 42646080) is methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate is CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1OC.
What is the InChIKey of methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate?
The InChIKey is AOJZCLHMKVASSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-4-5-6-7-10-17-16(19)22-13-9-8-12(15(18)21-3)11-14(13)20-2/h8-9,11H,4-7,10H2,1-3H3,(H,17,19).
What are the key properties of methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate?
methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate has a molecular weight of 309.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexylcarbamoyloxy)-3-methoxybenzoate is sourced from PubChem (CID 42646080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).