(1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane

C12H20O — CID 55250280

IUPAC(1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane
SMILESC/C=C1\C[C@@H]2CC(OC(C)C)[C@H]1C2
InChIInChI=1S/C12H20O/c1-4-10-5-9-6-11(10)12(7-9)13-8(2)3/h4,8-9,11-12H,5-7H2,1-3H3/b10-4+/t9-,11-,12?/m0/s1
InChIKeyDFAHIMHECXLSIS-BMKPUPTLSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds2

About (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane

(1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane (PubChem CID 55250280) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane
PubChem CID55250280
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane
SMILESC/C=C1\C[C@@H]2CC(OC(C)C)[C@H]1C2
InChIInChI=1S/C12H20O/c1-4-10-5-9-6-11(10)12(7-9)13-8(2)3/h4,8-9,11-12H,5-7H2,1-3H3/b10-4+/t9-,11-,12?/m0/s1
InChIKeyDFAHIMHECXLSIS-BMKPUPTLSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane?
The IUPAC name of (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane (CID 55250280) is (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane is C/C=C1\C[C@@H]2CC(OC(C)C)[C@H]1C2.
What is the InChIKey of (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane?
The InChIKey is DFAHIMHECXLSIS-BMKPUPTLSA-N. The full InChI is InChI=1S/C12H20O/c1-4-10-5-9-6-11(10)12(7-9)13-8(2)3/h4,8-9,11-12H,5-7H2,1-3H3/b10-4+/t9-,11-,12?/m0/s1.
What are the key properties of (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane?
(1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane has a molecular weight of 180.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R)-2-ethylidene-6-propan-2-yloxybicyclo[2.2.1]heptane is sourced from PubChem (CID 55250280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).