(3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene

C12H22O2 — CID 14283122

IUPAC(3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene
SMILESC=CCC[C@H](CC(OC)OC)C(=C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-11(10(2)3)9-12(13-4)14-5/h6,11-12H,1-2,7-9H2,3-5H3/t11-/m1/s1
InChIKeyMUKSYFCMLRBNGO-LLVKDONJSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds8

About (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene

(3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene (PubChem CID 14283122) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene.

Molecular Properties

Compound Name(3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene
PubChem CID14283122
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene
SMILESC=CCC[C@H](CC(OC)OC)C(=C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-11(10(2)3)9-12(13-4)14-5/h6,11-12H,1-2,7-9H2,3-5H3/t11-/m1/s1
InChIKeyMUKSYFCMLRBNGO-LLVKDONJSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene?
The IUPAC name of (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene (CID 14283122) is (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene.
What is the SMILES notation for (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene?
The canonical SMILES for (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene is C=CCC[C@H](CC(OC)OC)C(=C)C.
What is the InChIKey of (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene?
The InChIKey is MUKSYFCMLRBNGO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-8-11(10(2)3)9-12(13-4)14-5/h6,11-12H,1-2,7-9H2,3-5H3/t11-/m1/s1.
What are the key properties of (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene?
(3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene has a molecular weight of 198.31 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-dimethoxyethyl)-2-methylhepta-1,6-diene is sourced from PubChem (CID 14283122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).