3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene

C18H30O — CID 101358688

IUPAC3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
SMILESCOC1=CC(C(C)(C)C)CC(=C(C)C)CC1=C(C)C
InChIInChI=1S/C18H30O/c1-12(2)14-9-15(18(5,6)7)11-17(19-8)16(10-14)13(3)4/h11,15H,9-10H2,1-8H3
InChIKeyPKPMXAZUQOFGHX-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.65
Rot. Bonds1

About 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene

3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene (PubChem CID 101358688) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene.

Molecular Properties

Compound Name3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
PubChem CID101358688
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
SMILESCOC1=CC(C(C)(C)C)CC(=C(C)C)CC1=C(C)C
InChIInChI=1S/C18H30O/c1-12(2)14-9-15(18(5,6)7)11-17(19-8)16(10-14)13(3)4/h11,15H,9-10H2,1-8H3
InChIKeyPKPMXAZUQOFGHX-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.65
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 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
The IUPAC name of 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene (CID 101358688) is 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene.
What is the SMILES notation for 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
The canonical SMILES for 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene is COC1=CC(C(C)(C)C)CC(=C(C)C)CC1=C(C)C.
What is the InChIKey of 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
The InChIKey is PKPMXAZUQOFGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-12(2)14-9-15(18(5,6)7)11-17(19-8)16(10-14)13(3)4/h11,15H,9-10H2,1-8H3.
What are the key properties of 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene has a molecular weight of 262.44 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene is sourced from PubChem (CID 101358688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).