(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene

C11H18O2 — CID 134888756

IUPAC(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene
SMILESCCO[C@@H]1C=CC=C(C)[C@@H]1OCC
InChIInChI=1S/C11H18O2/c1-4-12-10-8-6-7-9(3)11(10)13-5-2/h6-8,10-11H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyJPNOPELIAXKAQX-MNOVXSKESA-N
MW182.26 g/mol
LogP2.31
Rot. Bonds4

About (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene

(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene (PubChem CID 134888756) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene
PubChem CID134888756
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene
SMILESCCO[C@@H]1C=CC=C(C)[C@@H]1OCC
InChIInChI=1S/C11H18O2/c1-4-12-10-8-6-7-9(3)11(10)13-5-2/h6-8,10-11H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyJPNOPELIAXKAQX-MNOVXSKESA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene?
The IUPAC name of (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene (CID 134888756) is (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene?
The canonical SMILES for (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene is CCO[C@@H]1C=CC=C(C)[C@@H]1OCC.
What is the InChIKey of (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene?
The InChIKey is JPNOPELIAXKAQX-MNOVXSKESA-N. The full InChI is InChI=1S/C11H18O2/c1-4-12-10-8-6-7-9(3)11(10)13-5-2/h6-8,10-11H,4-5H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene?
(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene has a molecular weight of 182.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 134888756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).