1-methoxy-5-methylcyclohepta-1,4-diene

C9H14O — CID 143950123

IUPAC1-methoxy-5-methylcyclohepta-1,4-diene
SMILESCOC1=CCC=C(C)CC1
InChIInChI=1S/C9H14O/c1-8-4-3-5-9(10-2)7-6-8/h4-5H,3,6-7H2,1-2H3
InChIKeyXJIUHXZLPOFTRG-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.65
Rot. Bonds1

About 1-methoxy-5-methylcyclohepta-1,4-diene

1-methoxy-5-methylcyclohepta-1,4-diene (PubChem CID 143950123) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-methoxy-5-methylcyclohepta-1,4-diene.

Molecular Properties

Compound Name1-methoxy-5-methylcyclohepta-1,4-diene
PubChem CID143950123
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-methoxy-5-methylcyclohepta-1,4-diene
SMILESCOC1=CCC=C(C)CC1
InChIInChI=1S/C9H14O/c1-8-4-3-5-9(10-2)7-6-8/h4-5H,3,6-7H2,1-2H3
InChIKeyXJIUHXZLPOFTRG-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethoxycyclohepta-1,4-diene
CID 156747546
CID 174862335
CID 174862335
(1Z,5Z)-1,6-dimethylcycloocta-1,5-diene
CID 5365761
(1E)-1-methoxycyclotridecene
CID 5463530
(1E)-1-methoxycyclotetradecene
CID 164771746
1-methylcyclobutene;sulfane
CID 90109296
ethane;1-methylcyclobutene
CID 91484029
1-chloro-4-methoxy-2-methylcyclohexa-1,3-diene
CID 130216991
1-methoxy-4,4-dimethylcyclohexene
CID 558759
(1Z,5E)-9-methoxy-2,5,10-trimethylcyclododeca-1,5-diene
CID 175990247
(1R)-4-methoxycyclohex-3-en-1-ol
CID 86316817
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-methylcyclohepta-1,4-diene?
The IUPAC name of 1-methoxy-5-methylcyclohepta-1,4-diene (CID 143950123) is 1-methoxy-5-methylcyclohepta-1,4-diene.
What is the SMILES notation for 1-methoxy-5-methylcyclohepta-1,4-diene?
The canonical SMILES for 1-methoxy-5-methylcyclohepta-1,4-diene is COC1=CCC=C(C)CC1.
What is the InChIKey of 1-methoxy-5-methylcyclohepta-1,4-diene?
The InChIKey is XJIUHXZLPOFTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8-4-3-5-9(10-2)7-6-8/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1-methoxy-5-methylcyclohepta-1,4-diene?
1-methoxy-5-methylcyclohepta-1,4-diene has a molecular weight of 138.21 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methylcyclohepta-1,4-diene is sourced from PubChem (CID 143950123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).