(6S)-2-methoxy-6-methylcyclohexa-1,3-diene

C8H12O — CID 12828155

IUPAC(6S)-2-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1=C[C@@H](C)CC=C1
InChIInChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h3,5-7H,4H2,1-2H3/t7-/m0/s1
InChIKeyRKIRQSVYPLZQLD-ZETCQYMHSA-N
MW124.18 g/mol
LogP2.11
Rot. Bonds1

About (6S)-2-methoxy-6-methylcyclohexa-1,3-diene

(6S)-2-methoxy-6-methylcyclohexa-1,3-diene (PubChem CID 12828155) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (6S)-2-methoxy-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(6S)-2-methoxy-6-methylcyclohexa-1,3-diene
PubChem CID12828155
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(6S)-2-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1=C[C@@H](C)CC=C1
InChIInChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h3,5-7H,4H2,1-2H3/t7-/m0/s1
InChIKeyRKIRQSVYPLZQLD-ZETCQYMHSA-N
XLogP2.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-methoxy-6-methylcyclohexa-1,3-diene?
The IUPAC name of (6S)-2-methoxy-6-methylcyclohexa-1,3-diene (CID 12828155) is (6S)-2-methoxy-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for (6S)-2-methoxy-6-methylcyclohexa-1,3-diene?
The canonical SMILES for (6S)-2-methoxy-6-methylcyclohexa-1,3-diene is COC1=C[C@@H](C)CC=C1.
What is the InChIKey of (6S)-2-methoxy-6-methylcyclohexa-1,3-diene?
The InChIKey is RKIRQSVYPLZQLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h3,5-7H,4H2,1-2H3/t7-/m0/s1.
What are the key properties of (6S)-2-methoxy-6-methylcyclohexa-1,3-diene?
(6S)-2-methoxy-6-methylcyclohexa-1,3-diene has a molecular weight of 124.18 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methoxy-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 12828155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).