(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene

C9H14O — CID 89420040

IUPAC(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
SMILESCCO[C@@H]1C=CC(C)=CC1
InChIInChI=1S/C9H14O/c1-3-10-9-6-4-8(2)5-7-9/h4-6,9H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyJKSYASRAJBKNEC-SECBINFHSA-N
MW138.21 g/mol
LogP2.30
Rot. Bonds2

About (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene

(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene (PubChem CID 89420040) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
PubChem CID89420040
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
SMILESCCO[C@@H]1C=CC(C)=CC1
InChIInChI=1S/C9H14O/c1-3-10-9-6-4-8(2)5-7-9/h4-6,9H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyJKSYASRAJBKNEC-SECBINFHSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene?
The IUPAC name of (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene (CID 89420040) is (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene is CCO[C@@H]1C=CC(C)=CC1.
What is the InChIKey of (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene?
The InChIKey is JKSYASRAJBKNEC-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O/c1-3-10-9-6-4-8(2)5-7-9/h4-6,9H,3,7H2,1-2H3/t9-/m1/s1.
What are the key properties of (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene?
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene has a molecular weight of 138.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethoxy-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89420040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).