1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde

C12H18O2 — CID 175793271

IUPAC1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde
SMILES[2H]C1C=C2C([2H])(C=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])C([2H])([2H])C1([2H])OC
InChIInChI=1S/C12H18O2/c1-14-11-5-6-12-9(7-11)3-2-4-10(12)8-13/h6,8-11H,2-5,7H2,1H3/i2D2,3D2,4D2,5D,7D2,9D,10D,11D
InChIKeySMSNQLAQAFNXRO-IHBIHLESSA-N
MW206.35 g/mol
LogP2.34
Rot. Bonds2

About 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde

1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde (PubChem CID 175793271) has the molecular formula C12H18O2 and a molecular weight of 206.35 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde
PubChem CID175793271
Molecular FormulaC12H18O2
Molecular Weight206.35 g/mol
Exact Mass206.21
IUPAC Name1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde
SMILES[2H]C1C=C2C([2H])(C=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])C([2H])([2H])C1([2H])OC
InChIInChI=1S/C12H18O2/c1-14-11-5-6-12-9(7-11)3-2-4-10(12)8-13/h6,8-11H,2-5,7H2,1H3/i2D2,3D2,4D2,5D,7D2,9D,10D,11D
InChIKeySMSNQLAQAFNXRO-IHBIHLESSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde?
The IUPAC name of 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde (CID 175793271) is 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde?
The canonical SMILES for 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde is [2H]C1C=C2C([2H])(C=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])C([2H])([2H])C1([2H])OC.
What is the InChIKey of 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde?
The InChIKey is SMSNQLAQAFNXRO-IHBIHLESSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-11-5-6-12-9(7-11)3-2-4-10(12)8-13/h6,8-11H,2-5,7H2,1H3/i2D2,3D2,4D2,5D,7D2,9D,10D,11D.
What are the key properties of 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde?
1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde has a molecular weight of 206.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 175793271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).