methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea

C18H36N2O2 — CID 165062632

IUPACmethane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea
SMILESC.C.C#CCC(=O)CCCCC(C)NC(=O)NC(C)CCC
InChIInChI=1S/C16H28N2O2.2CH4/c1-5-9-13(3)17-16(20)18-14(4)11-7-8-12-15(19)10-6-2;;/h2,13-14H,5,7-12H2,1,3-4H3,(H2,17,18,20);2*1H4
InChIKeyRLJDQCGMVOGRIT-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.29
Rot. Bonds10

About methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea

methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea (PubChem CID 165062632) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea.

Molecular Properties

Compound Namemethane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea
PubChem CID165062632
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Namemethane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea
SMILESC.C.C#CCC(=O)CCCCC(C)NC(=O)NC(C)CCC
InChIInChI=1S/C16H28N2O2.2CH4/c1-5-9-13(3)17-16(20)18-14(4)11-7-8-12-15(19)10-6-2;;/h2,13-14H,5,7-12H2,1,3-4H3,(H2,17,18,20);2*1H4
InChIKeyRLJDQCGMVOGRIT-UHFFFAOYSA-N
XLogP4.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea?
The IUPAC name of methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea (CID 165062632) is methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea.
What is the SMILES notation for methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea?
The canonical SMILES for methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea is C.C.C#CCC(=O)CCCCC(C)NC(=O)NC(C)CCC.
What is the InChIKey of methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea?
The InChIKey is RLJDQCGMVOGRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2.2CH4/c1-5-9-13(3)17-16(20)18-14(4)11-7-8-12-15(19)10-6-2;;/h2,13-14H,5,7-12H2,1,3-4H3,(H2,17,18,20);2*1H4.
What are the key properties of methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea?
methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea has a molecular weight of 312.50 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(7-oxodec-9-yn-2-yl)-3-pentan-2-ylurea is sourced from PubChem (CID 165062632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).