acetonitrile;2-methylheptane;propan-2-one

C13H27NO — CID 174907692

IUPACacetonitrile;2-methylheptane;propan-2-one
SMILESCC#N.CC(C)=O.CCCCCC(C)C
InChIInChI=1S/C8H18.C3H6O.C2H3N/c1-4-5-6-7-8(2)3;1-3(2)4;1-2-3/h8H,4-7H2,1-3H3;1-2H3;1H3
InChIKeyVHIGYVSPTWKIGN-UHFFFAOYSA-N
MW213.36 g/mol
LogP4.35
Rot. Bonds4

About acetonitrile;2-methylheptane;propan-2-one

acetonitrile;2-methylheptane;propan-2-one (PubChem CID 174907692) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is acetonitrile;2-methylheptane;propan-2-one.

Molecular Properties

Compound Nameacetonitrile;2-methylheptane;propan-2-one
PubChem CID174907692
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Nameacetonitrile;2-methylheptane;propan-2-one
SMILESCC#N.CC(C)=O.CCCCCC(C)C
InChIInChI=1S/C8H18.C3H6O.C2H3N/c1-4-5-6-7-8(2)3;1-3(2)4;1-2-3/h8H,4-7H2,1-3H3;1-2H3;1H3
InChIKeyVHIGYVSPTWKIGN-UHFFFAOYSA-N
XLogP4.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylnonadecane;propan-2-one
CID 141405407
2-methylheptane;propan-2-ol;propan-2-one
CID 175261137
2-methyltricosane;hydrate
CID 172783998
mercury;2-methylheptane
CID 175108338
2-methylpentaoctacontane
CID 90745672
bis(2-methylheptane);propane
CID 158714851
2-methyltetratriacontane
CID 14275207
2-methyldecane
CID 23415
λ2-plumbane;2-methylheptane
CID 175297432
cobalt;2-methylheptane
CID 175521472
2-methyloctacosane
CID 519147
(3R)-3-methyloctan-2-one
CID 158725350

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methylheptane;propan-2-one?
The IUPAC name of acetonitrile;2-methylheptane;propan-2-one (CID 174907692) is acetonitrile;2-methylheptane;propan-2-one.
What is the SMILES notation for acetonitrile;2-methylheptane;propan-2-one?
The canonical SMILES for acetonitrile;2-methylheptane;propan-2-one is CC#N.CC(C)=O.CCCCCC(C)C.
What is the InChIKey of acetonitrile;2-methylheptane;propan-2-one?
The InChIKey is VHIGYVSPTWKIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C3H6O.C2H3N/c1-4-5-6-7-8(2)3;1-3(2)4;1-2-3/h8H,4-7H2,1-3H3;1-2H3;1H3.
What are the key properties of acetonitrile;2-methylheptane;propan-2-one?
acetonitrile;2-methylheptane;propan-2-one has a molecular weight of 213.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methylheptane;propan-2-one is sourced from PubChem (CID 174907692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).