4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C12H20O — CID 89362583

IUPAC4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESC=C1CC2CC(OC)CC2C1CC
InChIInChI=1S/C12H20O/c1-4-11-8(2)5-9-6-10(13-3)7-12(9)11/h9-12H,2,4-7H2,1,3H3
InChIKeyKZEFFFMCSYOASD-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.01
Rot. Bonds2

About 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene

4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 89362583) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID89362583
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESC=C1CC2CC(OC)CC2C1CC
InChIInChI=1S/C12H20O/c1-4-11-8(2)5-9-6-10(13-3)7-12(9)11/h9-12H,2,4-7H2,1,3H3
InChIKeyKZEFFFMCSYOASD-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 89362583) is 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene is C=C1CC2CC(OC)CC2C1CC.
What is the InChIKey of 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is KZEFFFMCSYOASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-11-8(2)5-9-6-10(13-3)7-12(9)11/h9-12H,2,4-7H2,1,3H3.
What are the key properties of 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 180.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 89362583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).