ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one

C12H29NO — CID 155740570

IUPACethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one
SMILESCC.CC(=O)CCCCCNC(C)C.[H][H]
InChIInChI=1S/C10H21NO.C2H6.H2/c1-9(2)11-8-6-4-5-7-10(3)12;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H
InChIKeyXNGNRIQYWHNCRU-UHFFFAOYSA-N
MW203.37 g/mol
LogP3.41
Rot. Bonds7

About ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one

ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one (PubChem CID 155740570) has the molecular formula C12H29NO and a molecular weight of 203.37 g/mol. Its IUPAC name is ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one.

Molecular Properties

Compound Nameethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one
PubChem CID155740570
Molecular FormulaC12H29NO
Molecular Weight203.37 g/mol
Exact Mass203.22
IUPAC Nameethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one
SMILESCC.CC(=O)CCCCCNC(C)C.[H][H]
InChIInChI=1S/C10H21NO.C2H6.H2/c1-9(2)11-8-6-4-5-7-10(3)12;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H
InChIKeyXNGNRIQYWHNCRU-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174971030
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
7-(hexan-2-ylamino)heptan-2-one
CID 155112417
ethane;7-(methylamino)heptan-2-one
CID 176694896
molecular hydrogen;N-pentyl-5-(propan-2-ylamino)pentanamide
CID 166554721
4-methylpentan-1-amine;5-(propan-2-ylamino)pentan-2-one
CID 161037963
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
8-(hydroxyamino)octan-2-one
CID 89395522
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CID 23382037

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one?
The IUPAC name of ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one (CID 155740570) is ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one.
What is the SMILES notation for ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one?
The canonical SMILES for ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one is CC.CC(=O)CCCCCNC(C)C.[H][H].
What is the InChIKey of ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one?
The InChIKey is XNGNRIQYWHNCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO.C2H6.H2/c1-9(2)11-8-6-4-5-7-10(3)12;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one?
ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one has a molecular weight of 203.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one is sourced from PubChem (CID 155740570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).