1-(1-hydroxyoctyl)-3-propan-2-ylurea

C12H26N2O2 — CID 175496092

IUPAC1-(1-hydroxyoctyl)-3-propan-2-ylurea
SMILESCCCCCCCC(O)NC(=O)NC(C)C
InChIInChI=1S/C12H26N2O2/c1-4-5-6-7-8-9-11(15)14-12(16)13-10(2)3/h10-11,15H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyBCAMNSYGSXVNJY-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.37
Rot. Bonds8

About 1-(1-hydroxyoctyl)-3-propan-2-ylurea

1-(1-hydroxyoctyl)-3-propan-2-ylurea (PubChem CID 175496092) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-(1-hydroxyoctyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-hydroxyoctyl)-3-propan-2-ylurea
PubChem CID175496092
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name1-(1-hydroxyoctyl)-3-propan-2-ylurea
SMILESCCCCCCCC(O)NC(=O)NC(C)C
InChIInChI=1S/C12H26N2O2/c1-4-5-6-7-8-9-11(15)14-12(16)13-10(2)3/h10-11,15H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyBCAMNSYGSXVNJY-UHFFFAOYSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
1-hexyl-3-propan-2-ylurea
CID 23264656
2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
1-hydroxyheptadec-8-enylcarbamic acid
CID 154491976
N-(1-hydroxybutyl)decanamide
CID 87762139
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
N-dodecan-2-ylpropanamide
CID 174988669
(9S)-9-hydroxyhexadecan-8-one
CID 97045447

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyoctyl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-hydroxyoctyl)-3-propan-2-ylurea (CID 175496092) is 1-(1-hydroxyoctyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-hydroxyoctyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-hydroxyoctyl)-3-propan-2-ylurea is CCCCCCCC(O)NC(=O)NC(C)C.
What is the InChIKey of 1-(1-hydroxyoctyl)-3-propan-2-ylurea?
The InChIKey is BCAMNSYGSXVNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-4-5-6-7-8-9-11(15)14-12(16)13-10(2)3/h10-11,15H,4-9H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-(1-hydroxyoctyl)-3-propan-2-ylurea?
1-(1-hydroxyoctyl)-3-propan-2-ylurea has a molecular weight of 230.35 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyoctyl)-3-propan-2-ylurea is sourced from PubChem (CID 175496092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).