2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde

C11H18O2 — CID 170689663

IUPAC2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde
SMILESCCCCCCC1C(=O)C1(C)C=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-9-10(13)11(9,2)8-12/h8-9H,3-7H2,1-2H3
InChIKeyGTVIFPIYYCZHFD-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds6

About 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde

2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde (PubChem CID 170689663) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde
PubChem CID170689663
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde
SMILESCCCCCCC1C(=O)C1(C)C=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-9-10(13)11(9,2)8-12/h8-9H,3-7H2,1-2H3
InChIKeyGTVIFPIYYCZHFD-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one
CID 134919205
4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 141093259
cis-(1S,2R)-2-icosylcyclopropane-1-carbaldehyde
CID 101227517
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
2-pentadecylcyclopropan-1-one
CID 70874004
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde
CID 175545229
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
CID 11295341
3-dodecyloxetan-2-one
CID 165020567
3-nonyloxetane-2,4-dione
CID 87532887

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde?
The IUPAC name of 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde (CID 170689663) is 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde.
What is the SMILES notation for 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde?
The canonical SMILES for 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde is CCCCCCC1C(=O)C1(C)C=O.
What is the InChIKey of 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde?
The InChIKey is GTVIFPIYYCZHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-7-9-10(13)11(9,2)8-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde?
2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde is sourced from PubChem (CID 170689663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).