heptanoic acid;methane

C9H22O2 — CID 159146715

IUPACheptanoic acid;methane
SMILESC.C.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.2CH4/c1-2-3-4-5-6-7(8)9;;/h2-6H2,1H3,(H,8,9);2*1H4
InChIKeyKITQLLDVEBBHMC-UHFFFAOYSA-N
MW162.27 g/mol
LogP3.31
Rot. Bonds5

About heptanoic acid;methane

heptanoic acid;methane (PubChem CID 159146715) has the molecular formula C9H22O2 and a molecular weight of 162.27 g/mol. Its IUPAC name is heptanoic acid;methane.

Molecular Properties

Compound Nameheptanoic acid;methane
PubChem CID159146715
Molecular FormulaC9H22O2
Molecular Weight162.27 g/mol
Exact Mass162.16
IUPAC Nameheptanoic acid;methane
SMILESC.C.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.2CH4/c1-2-3-4-5-6-7(8)9;;/h2-6H2,1H3,(H,8,9);2*1H4
InChIKeyKITQLLDVEBBHMC-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;octadecanoic acid
CID 160893009
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;methane?
The IUPAC name of heptanoic acid;methane (CID 159146715) is heptanoic acid;methane.
What is the SMILES notation for heptanoic acid;methane?
The canonical SMILES for heptanoic acid;methane is C.C.CCCCCCC(=O)O.
What is the InChIKey of heptanoic acid;methane?
The InChIKey is KITQLLDVEBBHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2CH4/c1-2-3-4-5-6-7(8)9;;/h2-6H2,1H3,(H,8,9);2*1H4.
What are the key properties of heptanoic acid;methane?
heptanoic acid;methane has a molecular weight of 162.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;methane is sourced from PubChem (CID 159146715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).