3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one

C16H16O4 — CID 130475801

IUPAC3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1(OC(O)O)C=CC=CC1)c1ccccc1
InChIInChI=1S/C16H16O4/c17-14(13-7-3-1-4-8-13)9-12-16(20-15(18)19)10-5-2-6-11-16/h1-10,12,15,18-19H,11H2
InChIKeyOOAFIOMUBFVQNC-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.97
Rot. Bonds5

About 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one

3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 130475801) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
PubChem CID130475801
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1(OC(O)O)C=CC=CC1)c1ccccc1
InChIInChI=1S/C16H16O4/c17-14(13-7-3-1-4-8-13)9-12-16(20-15(18)19)10-5-2-6-11-16/h1-10,12,15,18-19H,11H2
InChIKeyOOAFIOMUBFVQNC-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
CID 70588824
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053
1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid
CID 175775903
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
CID 102177491
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
CID 123267826
CID 135030986
CID 135030986
(E)-1-phenyl-3-(propan-2-ylamino)prop-2-en-1-one
CID 23591207
(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one
CID 134958373
CID 100937374
CID 100937374
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (CID 130475801) is 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is O=C(C=CC1(OC(O)O)C=CC=CC1)c1ccccc1.
What is the InChIKey of 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is OOAFIOMUBFVQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-14(13-7-3-1-4-8-13)9-12-16(20-15(18)19)10-5-2-6-11-16/h1-10,12,15,18-19H,11H2.
What are the key properties of 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 272.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 130475801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).