(5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde

C14H18O3 — CID 101247898

IUPAC(5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCO/C=C\[C@H]1C(C=O)=CC=C[C@@]1(C)C(C)=O
InChIInChI=1S/C14H18O3/c1-4-17-9-7-13-12(10-15)6-5-8-14(13,3)11(2)16/h5-10,13H,4H2,1-3H3/b9-7-/t13-,14-/m0/s1
InChIKeyVUUFGXNJRTVVCZ-VTLBSYCISA-N
MW234.29 g/mol
LogP2.44
Rot. Bonds5

About (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde

(5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 101247898) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID101247898
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCO/C=C\[C@H]1C(C=O)=CC=C[C@@]1(C)C(C)=O
InChIInChI=1S/C14H18O3/c1-4-17-9-7-13-12(10-15)6-5-8-14(13,3)11(2)16/h5-10,13H,4H2,1-3H3/b9-7-/t13-,14-/m0/s1
InChIKeyVUUFGXNJRTVVCZ-VTLBSYCISA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde (CID 101247898) is (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde is CCO/C=C\[C@H]1C(C=O)=CC=C[C@@]1(C)C(C)=O.
What is the InChIKey of (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is VUUFGXNJRTVVCZ-VTLBSYCISA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-9-7-13-12(10-15)6-5-8-14(13,3)11(2)16/h5-10,13H,4H2,1-3H3/b9-7-/t13-,14-/m0/s1.
What are the key properties of (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde?
(5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 234.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 101247898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).