3-ethylheptylidenecyclopropane

C12H22 — CID 90795599

IUPAC3-ethylheptylidenecyclopropane
SMILESCCCCC(CC)CC=C1CC1
InChIInChI=1S/C12H22/c1-3-5-6-11(4-2)7-8-12-9-10-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyPDMMIMSDIUDCDD-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.31
Rot. Bonds6

About 3-ethylheptylidenecyclopropane

3-ethylheptylidenecyclopropane (PubChem CID 90795599) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3-ethylheptylidenecyclopropane.

Molecular Properties

Compound Name3-ethylheptylidenecyclopropane
PubChem CID90795599
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3-ethylheptylidenecyclopropane
SMILESCCCCC(CC)CC=C1CC1
InChIInChI=1S/C12H22/c1-3-5-6-11(4-2)7-8-12-9-10-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyPDMMIMSDIUDCDD-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylheptylidenecyclopropane?
The IUPAC name of 3-ethylheptylidenecyclopropane (CID 90795599) is 3-ethylheptylidenecyclopropane.
What is the SMILES notation for 3-ethylheptylidenecyclopropane?
The canonical SMILES for 3-ethylheptylidenecyclopropane is CCCCC(CC)CC=C1CC1.
What is the InChIKey of 3-ethylheptylidenecyclopropane?
The InChIKey is PDMMIMSDIUDCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-3-5-6-11(4-2)7-8-12-9-10-12/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 3-ethylheptylidenecyclopropane?
3-ethylheptylidenecyclopropane has a molecular weight of 166.31 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptylidenecyclopropane is sourced from PubChem (CID 90795599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).