1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene

C15H24O — CID 164901565

IUPAC1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
SMILESCOC1CCC2C(C)=CCC(C(C)C)=CC12
InChIInChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(16-4)14(13)9-12/h5,9-10,13-15H,6-8H2,1-4H3
InChIKeyRJBVBWZAKDWFMQ-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.96
Rot. Bonds2

About 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene

1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene (PubChem CID 164901565) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene.

Molecular Properties

Compound Name1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
PubChem CID164901565
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
SMILESCOC1CCC2C(C)=CCC(C(C)C)=CC12
InChIInChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(16-4)14(13)9-12/h5,9-10,13-15H,6-8H2,1-4H3
InChIKeyRJBVBWZAKDWFMQ-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.96
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-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The IUPAC name of 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene (CID 164901565) is 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene.
What is the SMILES notation for 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The canonical SMILES for 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene is COC1CCC2C(C)=CCC(C(C)C)=CC12.
What is the InChIKey of 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The InChIKey is RJBVBWZAKDWFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(16-4)14(13)9-12/h5,9-10,13-15H,6-8H2,1-4H3.
What are the key properties of 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene has a molecular weight of 220.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene is sourced from PubChem (CID 164901565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).