5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene

C13H24O — CID 123501889

IUPAC5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene
SMILESC=C(C)C(C)(C)CC(CC)=C(C)OC
InChIInChI=1S/C13H24O/c1-8-12(11(4)14-7)9-13(5,6)10(2)3/h2,8-9H2,1,3-7H3
InChIKeyVKLRQTCGMBZLCF-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.31
Rot. Bonds5

About 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene

5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene (PubChem CID 123501889) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene.

Molecular Properties

Compound Name5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene
PubChem CID123501889
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene
SMILESC=C(C)C(C)(C)CC(CC)=C(C)OC
InChIInChI=1S/C13H24O/c1-8-12(11(4)14-7)9-13(5,6)10(2)3/h2,8-9H2,1,3-7H3
InChIKeyVKLRQTCGMBZLCF-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Tert-butyl-4-methoxycyclohexa-1,4-diene
CID 13919449
2,6-Dimethyl-4,4-dipropylpyran
CID 134989762
1-(1,5-Dimethyl-hex-4-enyl)-4-methoxy-cyclohexa-1,4-diene
CID 14788798
1-Methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene
CID 15790722
5-butyl-2,3-ditert-butyl-4H-pyran
CID 20872171
2,3-ditert-butyl-5-methyl-4H-pyran
CID 23402625
2,3-ditert-butyl-5-propyl-4H-pyran
CID 23552434
6-(3-Methoxybut-2-enyl)-1,5,5-trimethylcyclohexene
CID 57197989
6-(3-Ethoxybut-2-enyl)-1,5,5-trimethylcyclohexene
CID 57302463
(Z)-2-methoxy-6-methyloct-2-ene
CID 137395497
(E)-2-methoxy-6-methyloct-2-ene
CID 137395499
2-Methoxy-6-methyloct-2-ene
CID 141740115

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene?
The IUPAC name of 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene (CID 123501889) is 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene.
What is the SMILES notation for 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene?
The canonical SMILES for 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene is C=C(C)C(C)(C)CC(CC)=C(C)OC.
What is the InChIKey of 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene?
The InChIKey is VKLRQTCGMBZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-8-12(11(4)14-7)9-13(5,6)10(2)3/h2,8-9H2,1,3-7H3.
What are the key properties of 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene?
5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene has a molecular weight of 196.33 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methoxy-2,3,3-trimethylhepta-1,5-diene is sourced from PubChem (CID 123501889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).