(3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene

C13H24O — CID 90307120

IUPAC(3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene
SMILESC=CCC(C)(C)[C@@](C)(C=C)CCOC
InChIInChI=1S/C13H24O/c1-7-9-12(3,4)13(5,8-2)10-11-14-6/h7-8H,1-2,9-11H2,3-6H3/t13-/m0/s1
InChIKeyYTTDVTALYCGDIH-ZDUSSCGKSA-N
MW196.33 g/mol
LogP3.82
Rot. Bonds7

About (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene

(3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene (PubChem CID 90307120) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene.

Molecular Properties

Compound Name(3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene
PubChem CID90307120
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene
SMILESC=CCC(C)(C)[C@@](C)(C=C)CCOC
InChIInChI=1S/C13H24O/c1-7-9-12(3,4)13(5,8-2)10-11-14-6/h7-8H,1-2,9-11H2,3-6H3/t13-/m0/s1
InChIKeyYTTDVTALYCGDIH-ZDUSSCGKSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.82
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 (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene?
The IUPAC name of (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene (CID 90307120) is (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene.
What is the SMILES notation for (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene?
The canonical SMILES for (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene is C=CCC(C)(C)[C@@](C)(C=C)CCOC.
What is the InChIKey of (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene?
The InChIKey is YTTDVTALYCGDIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H24O/c1-7-9-12(3,4)13(5,8-2)10-11-14-6/h7-8H,1-2,9-11H2,3-6H3/t13-/m0/s1.
What are the key properties of (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene?
(3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene has a molecular weight of 196.33 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methoxyethyl)-3,4,4-trimethylhepta-1,6-diene is sourced from PubChem (CID 90307120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).