deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone

C14H14O2 — CID 56652811

IUPACdeuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone
SMILES[2H]C(=O)c1c(O)cccc1/C=C/C=C/C=C/C
InChIInChI=1S/C14H14O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h2-11,16H,1H3/b3-2+,5-4+,8-6+/i11D
InChIKeyRKSMRVQQXHUKLR-PNOCPGRDSA-N
MW215.27 g/mol
LogP3.35
Rot. Bonds4

About deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone

deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone (PubChem CID 56652811) has the molecular formula C14H14O2 and a molecular weight of 215.27 g/mol. Its IUPAC name is deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone.

Molecular Properties

Compound Namedeuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone
PubChem CID56652811
Molecular FormulaC14H14O2
Molecular Weight215.27 g/mol
Exact Mass215.11
IUPAC Namedeuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone
SMILES[2H]C(=O)c1c(O)cccc1/C=C/C=C/C=C/C
InChIInChI=1S/C14H14O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h2-11,16H,1H3/b3-2+,5-4+,8-6+/i11D
InChIKeyRKSMRVQQXHUKLR-PNOCPGRDSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone?
The IUPAC name of deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone (CID 56652811) is deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone.
What is the SMILES notation for deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone?
The canonical SMILES for deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone is [2H]C(=O)c1c(O)cccc1/C=C/C=C/C=C/C.
What is the InChIKey of deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone?
The InChIKey is RKSMRVQQXHUKLR-PNOCPGRDSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h2-11,16H,1H3/b3-2+,5-4+,8-6+/i11D.
What are the key properties of deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone?
deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone has a molecular weight of 215.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone is sourced from PubChem (CID 56652811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).