(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol

C13H17NO3 — CID 171365744

IUPAC(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
SMILESCC(C)(C)[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9,12,15H,1-3H3/b9-6+/t12-/m1/s1
InChIKeyUBYPYFBYVCHAAM-UVMWJGKXSA-N
MW235.28 g/mol
LogP3.02
Rot. Bonds3

About (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol

(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol (PubChem CID 171365744) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
PubChem CID171365744
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
SMILESCC(C)(C)[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9,12,15H,1-3H3/b9-6+/t12-/m1/s1
InChIKeyUBYPYFBYVCHAAM-UVMWJGKXSA-N
XLogP3.02
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
CID 72545467
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
dimethyl-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 23271274
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318

Frequently Asked Questions

What is the IUPAC name of (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
The IUPAC name of (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol (CID 171365744) is (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol.
What is the SMILES notation for (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
The canonical SMILES for (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol is CC(C)(C)[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
The InChIKey is UBYPYFBYVCHAAM-UVMWJGKXSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9,12,15H,1-3H3/b9-6+/t12-/m1/s1.
What are the key properties of (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol has a molecular weight of 235.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol is sourced from PubChem (CID 171365744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).