(1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane

C12H22O2 — CID 139263559

IUPAC(1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane
SMILESC=C1CC[C@H]1CCCOC(C)OCC
InChIInChI=1S/C12H22O2/c1-4-13-11(3)14-9-5-6-12-8-7-10(12)2/h11-12H,2,4-9H2,1,3H3/t11?,12-/m1/s1
InChIKeyYXNKLKYXOJSZGI-PIJUOVFKSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds7

About (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane

(1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane (PubChem CID 139263559) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane.

Molecular Properties

Compound Name(1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane
PubChem CID139263559
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane
SMILESC=C1CC[C@H]1CCCOC(C)OCC
InChIInChI=1S/C12H22O2/c1-4-13-11(3)14-9-5-6-12-8-7-10(12)2/h11-12H,2,4-9H2,1,3H3/t11?,12-/m1/s1
InChIKeyYXNKLKYXOJSZGI-PIJUOVFKSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane?
The IUPAC name of (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane (CID 139263559) is (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane.
What is the SMILES notation for (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane?
The canonical SMILES for (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane is C=C1CC[C@H]1CCCOC(C)OCC.
What is the InChIKey of (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane?
The InChIKey is YXNKLKYXOJSZGI-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-13-11(3)14-9-5-6-12-8-7-10(12)2/h11-12H,2,4-9H2,1,3H3/t11?,12-/m1/s1.
What are the key properties of (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane?
(1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1-ethoxyethoxy)propyl]-2-methylidenecyclobutane is sourced from PubChem (CID 139263559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).