3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea

C18H36N2O2 — CID 18938527

IUPAC3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea
SMILESCCCCCCCCN(C(=O)NC1CCCCC1O)C(C)C
InChIInChI=1S/C18H36N2O2/c1-4-5-6-7-8-11-14-20(15(2)3)18(22)19-16-12-9-10-13-17(16)21/h15-17,21H,4-14H2,1-3H3,(H,19,22)
InChIKeyPUGCNPMSFJMIDP-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.07
Rot. Bonds9

About 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea

3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea (PubChem CID 18938527) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea
PubChem CID18938527
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea
SMILESCCCCCCCCN(C(=O)NC1CCCCC1O)C(C)C
InChIInChI=1S/C18H36N2O2/c1-4-5-6-7-8-11-14-20(15(2)3)18(22)19-16-12-9-10-13-17(16)21/h15-17,21H,4-14H2,1-3H3,(H,19,22)
InChIKeyPUGCNPMSFJMIDP-UHFFFAOYSA-N
XLogP4.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea?
The IUPAC name of 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea (CID 18938527) is 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea is CCCCCCCCN(C(=O)NC1CCCCC1O)C(C)C.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea?
The InChIKey is PUGCNPMSFJMIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-4-5-6-7-8-11-14-20(15(2)3)18(22)19-16-12-9-10-13-17(16)21/h15-17,21H,4-14H2,1-3H3,(H,19,22).
What are the key properties of 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea?
3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea has a molecular weight of 312.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea is sourced from PubChem (CID 18938527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).