1-heptan-2-yl-3-propylcyclobutane

C14H28 — CID 123811965

IUPAC1-heptan-2-yl-3-propylcyclobutane
SMILESCCCCCC(C)C1CC(CCC)C1
InChIInChI=1S/C14H28/c1-4-6-7-9-12(3)14-10-13(11-14)8-5-2/h12-14H,4-11H2,1-3H3
InChIKeyQWLGWVORJSPHNZ-UHFFFAOYSA-N
MW196.38 g/mol
LogP5.03
Rot. Bonds7

About 1-heptan-2-yl-3-propylcyclobutane

1-heptan-2-yl-3-propylcyclobutane (PubChem CID 123811965) has the molecular formula C14H28 and a molecular weight of 196.38 g/mol. Its IUPAC name is 1-heptan-2-yl-3-propylcyclobutane.

Molecular Properties

Compound Name1-heptan-2-yl-3-propylcyclobutane
PubChem CID123811965
Molecular FormulaC14H28
Molecular Weight196.38 g/mol
Exact Mass196.22
IUPAC Name1-heptan-2-yl-3-propylcyclobutane
SMILESCCCCCC(C)C1CC(CCC)C1
InChIInChI=1S/C14H28/c1-4-6-7-9-12(3)14-10-13(11-14)8-5-2/h12-14H,4-11H2,1-3H3
InChIKeyQWLGWVORJSPHNZ-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-pentan-2-ylcyclobutan-1-amine
CID 130531889
octan-2-ylcyclopropane
CID 18968125
1-heptan-2-yl-2-methylcyclopropane
CID 91084036
1-ethyl-2-nonan-2-ylcyclopropane
CID 123964320
4-heptan-2-ylpiperidine
CID 143122379
1-butyl-3,5-dipropylcyclohexane
CID 145132341
1,2-dimethyl-4-pentan-2-ylcyclopentane
CID 123931283
1-cyclopentyl-3-(4-heptan-2-ylcyclohexyl)cyclohexane
CID 163605877
1-butan-2-yl-3-propylcyclopentane
CID 123336585
1-(3,3-dimethylpentan-2-yl)-3-propylcyclobutane
CID 123502535
1-butyl-2-ethyl-5-pentan-2-ylcycloheptane
CID 123958612
1-ethyl-2-pentan-2-yl-3-pentylcyclobutane
CID 123411322

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-propylcyclobutane?
The IUPAC name of 1-heptan-2-yl-3-propylcyclobutane (CID 123811965) is 1-heptan-2-yl-3-propylcyclobutane.
What is the SMILES notation for 1-heptan-2-yl-3-propylcyclobutane?
The canonical SMILES for 1-heptan-2-yl-3-propylcyclobutane is CCCCCC(C)C1CC(CCC)C1.
What is the InChIKey of 1-heptan-2-yl-3-propylcyclobutane?
The InChIKey is QWLGWVORJSPHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28/c1-4-6-7-9-12(3)14-10-13(11-14)8-5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-heptan-2-yl-3-propylcyclobutane?
1-heptan-2-yl-3-propylcyclobutane has a molecular weight of 196.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-propylcyclobutane is sourced from PubChem (CID 123811965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).