ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane

C42H93NO — CID 177148739

IUPACethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane
SMILESC=C(CCCCCCCC(C)C)C(CCC)CCCC.CC.CC.CCC.CCCCCCCC(C)CNCCCCCO
InChIInChI=1S/C20H40.C15H33NO.C3H8.2C2H6/c1-6-8-17-20(14-7-2)19(5)16-13-11-9-10-12-15-18(3)4;1-3-4-5-6-8-11-15(2)14-16-12-9-7-10-13-17;1-3-2;2*1-2/h18,20H,5-17H2,1-4H3;15-17H,3-14H2,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyKDMXOHHKTFFVLU-UHFFFAOYSA-N
MW628.21 g/mol
LogP14.74
Rot. Bonds27

About ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane

ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane (PubChem CID 177148739) has the molecular formula C42H93NO and a molecular weight of 628.21 g/mol. Its IUPAC name is ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane.

Molecular Properties

Compound Nameethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane
PubChem CID177148739
Molecular FormulaC42H93NO
Molecular Weight628.21 g/mol
Exact Mass627.73
IUPAC Nameethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane
SMILESC=C(CCCCCCCC(C)C)C(CCC)CCCC.CC.CC.CCC.CCCCCCCC(C)CNCCCCCO
InChIInChI=1S/C20H40.C15H33NO.C3H8.2C2H6/c1-6-8-17-20(14-7-2)19(5)16-13-11-9-10-12-15-18(3)4;1-3-4-5-6-8-11-15(2)14-16-12-9-7-10-13-17;1-3-2;2*1-2/h18,20H,5-17H2,1-4H3;15-17H,3-14H2,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyKDMXOHHKTFFVLU-UHFFFAOYSA-N
XLogP14.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.21
LogP ≤ 514.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4,4,6,6,8,8-Hexamethylnon-1-en-2-ylamino)-2,2,4,4-tetramethylpentan-1-ol
CID 167513339
ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane
CID 168892067
N-ethylbutan-1-amine;10-methyl-8-methylidenetridecan-1-ol;yttrium
CID 169203527
5-[(3,5-Dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 106144802
2-Methyl-5-(3-methylbut-3-enylamino)pentan-1-ol
CID 106160168
5-[(3,5-Dimethylcyclohex-3-en-1-yl)methylamino]pentan-1-ol
CID 107316783
5-[(3,5-Dimethylcyclohex-3-en-1-yl)methylamino]-2-methylpentan-1-ol
CID 114151645
3-[(5-Methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol
CID 170615602

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane?
The IUPAC name of ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane (CID 177148739) is ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane.
What is the SMILES notation for ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane?
The canonical SMILES for ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane is C=C(CCCCCCCC(C)C)C(CCC)CCCC.CC.CC.CCC.CCCCCCCC(C)CNCCCCCO.
What is the InChIKey of ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane?
The InChIKey is KDMXOHHKTFFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40.C15H33NO.C3H8.2C2H6/c1-6-8-17-20(14-7-2)19(5)16-13-11-9-10-12-15-18(3)4;1-3-4-5-6-8-11-15(2)14-16-12-9-7-10-13-17;1-3-2;2*1-2/h18,20H,5-17H2,1-4H3;15-17H,3-14H2,1-2H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane?
ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane has a molecular weight of 628.21 g/mol, XLogP of 14.74, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane is sourced from PubChem (CID 177148739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).