1-heptyl-2-methylcyclopropane-1-carboxylic acid

C12H22O2 — CID 70266688

IUPAC1-heptyl-2-methylcyclopropane-1-carboxylic acid
SMILESCCCCCCCC1(C(=O)O)CC1C
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-12(11(13)14)9-10(12)2/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyGAIDUIKWAUBWDN-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds7

About 1-heptyl-2-methylcyclopropane-1-carboxylic acid

1-heptyl-2-methylcyclopropane-1-carboxylic acid (PubChem CID 70266688) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-heptyl-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-2-methylcyclopropane-1-carboxylic acid
PubChem CID70266688
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-heptyl-2-methylcyclopropane-1-carboxylic acid
SMILESCCCCCCCC1(C(=O)O)CC1C
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-12(11(13)14)9-10(12)2/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyGAIDUIKWAUBWDN-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
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

2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
CID 57080968
2-nonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 55185786
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
2-heptyl-1-octylcyclopropane-1-carboxamide
CID 57359731
1-decylcyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 159036419
benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid
CID 70450248
(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate
CID 90836532
1-octylcyclononane-1-carboxylic acid
CID 71245674

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-heptyl-2-methylcyclopropane-1-carboxylic acid (CID 70266688) is 1-heptyl-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-heptyl-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-heptyl-2-methylcyclopropane-1-carboxylic acid is CCCCCCCC1(C(=O)O)CC1C.
What is the InChIKey of 1-heptyl-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is GAIDUIKWAUBWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-7-8-12(11(13)14)9-10(12)2/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 1-heptyl-2-methylcyclopropane-1-carboxylic acid?
1-heptyl-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70266688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).