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

C16H26O — CID 11322273

IUPAC1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene
SMILESCOC1=CC(C)(C)CC(=C(C)C)CC1=C(C)C
InChIInChI=1S/C16H26O/c1-11(2)13-8-14(12(3)4)15(17-7)10-16(5,6)9-13/h10H,8-9H2,1-7H3
InChIKeyLNOLVNDWRYQXLF-UHFFFAOYSA-N
MW234.38 g/mol
LogP5.01
Rot. Bonds1

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

1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene (PubChem CID 11322273) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene.

Molecular Properties

Compound Name1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene
PubChem CID11322273
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene
SMILESCOC1=CC(C)(C)CC(=C(C)C)CC1=C(C)C
InChIInChI=1S/C16H26O/c1-11(2)13-8-14(12(3)4)15(17-7)10-16(5,6)9-13/h10H,8-9H2,1-7H3
InChIKeyLNOLVNDWRYQXLF-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.38
LogP ≤ 55.01
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 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene?
The IUPAC name of 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene (CID 11322273) is 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene.
What is the SMILES notation for 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene?
The canonical SMILES for 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene is COC1=CC(C)(C)CC(=C(C)C)CC1=C(C)C.
What is the InChIKey of 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene?
The InChIKey is LNOLVNDWRYQXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-11(2)13-8-14(12(3)4)15(17-7)10-16(5,6)9-13/h10H,8-9H2,1-7H3.
What are the key properties of 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene?
1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene has a molecular weight of 234.38 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene is sourced from PubChem (CID 11322273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).