4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

C16H29NO5 — CID 174548547

IUPAC4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(OCC(C)C)OC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H29NO5/c1-4-14(21-10-11(2)3)22-16(20)17-9-12-5-7-13(8-6-12)15(18)19/h11-14H,4-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyDUSZYCXLXLYRKF-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.01
Rot. Bonds8

About 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 174548547) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID174548547
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(OCC(C)C)OC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H29NO5/c1-4-14(21-10-11(2)3)22-16(20)17-9-12-5-7-13(8-6-12)15(18)19/h11-14H,4-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyDUSZYCXLXLYRKF-UHFFFAOYSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (CID 174548547) is 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is CCC(OCC(C)C)OC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DUSZYCXLXLYRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-4-14(21-10-11(2)3)22-16(20)17-9-12-5-7-13(8-6-12)15(18)19/h11-14H,4-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174548547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).