3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene

C19H30O2 — CID 123514367

IUPAC3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene
SMILESCCC1=CC(OC2CCC(C(C)C)=CC2C)CC=C1OC
InChIInChI=1S/C19H30O2/c1-6-15-12-17(8-10-19(15)20-5)21-18-9-7-16(13(2)3)11-14(18)4/h10-14,17-18H,6-9H2,1-5H3
InChIKeyLNBKAUIURIUDQG-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.02
Rot. Bonds5

About 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene

3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene (PubChem CID 123514367) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene
PubChem CID123514367
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene
SMILESCCC1=CC(OC2CCC(C(C)C)=CC2C)CC=C1OC
InChIInChI=1S/C19H30O2/c1-6-15-12-17(8-10-19(15)20-5)21-18-9-7-16(13(2)3)11-14(18)4/h10-14,17-18H,6-9H2,1-5H3
InChIKeyLNBKAUIURIUDQG-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene?
The IUPAC name of 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene (CID 123514367) is 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene.
What is the SMILES notation for 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene?
The canonical SMILES for 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene is CCC1=CC(OC2CCC(C(C)C)=CC2C)CC=C1OC.
What is the InChIKey of 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene?
The InChIKey is LNBKAUIURIUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-15-12-17(8-10-19(15)20-5)21-18-9-7-16(13(2)3)11-14(18)4/h10-14,17-18H,6-9H2,1-5H3.
What are the key properties of 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene?
3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene has a molecular weight of 290.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-5-(2-methyl-4-propan-2-ylcyclohex-3-en-1-yl)oxycyclohexa-1,3-diene is sourced from PubChem (CID 123514367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).