[(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate

C20H31NO3 — CID 11232880

IUPAC[(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
SMILESCCCC/C=C(/OC(=O)N(C(C)C)C(C)C)C(O)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-6-7-9-14-18(19(22)17-12-10-8-11-13-17)24-20(23)21(15(2)3)16(4)5/h8,10-16,19,22H,6-7,9H2,1-5H3/b18-14+
InChIKeyGPJAZEPZOKPXAG-NBVRZTHBSA-N
MW333.47 g/mol
LogP5.05
Rot. Bonds8

About [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate

[(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 11232880) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
PubChem CID11232880
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
SMILESCCCC/C=C(/OC(=O)N(C(C)C)C(C)C)C(O)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-6-7-9-14-18(19(22)17-12-10-8-11-13-17)24-20(23)21(15(2)3)16(4)5/h8,10-16,19,22H,6-7,9H2,1-5H3/b18-14+
InChIKeyGPJAZEPZOKPXAG-NBVRZTHBSA-N
XLogP5.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
[(2S)-2-[di(propan-2-yl)carbamoyloxy]-2-phenylethyl] N,N-di(propan-2-yl)carbamate
CID 102588636
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
(Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol
CID 102246508
(2-hydroxy-2-phenylacetyl) 2-hydroxy-2-phenylacetate
CID 14706693
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
ethyl (Z)-3-[di(propan-2-yl)carbamoyloxy]-3-phenylprop-2-enoate
CID 138972952
N,N-bis(1-deuteriobutyl)-2-hydroxy-2-phenylacetamide
CID 57313038
2-hydroxy-1,2-diphenylethanone;nonan-5-one
CID 69310835
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908

Frequently Asked Questions

What is the IUPAC name of [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate (CID 11232880) is [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate is CCCC/C=C(/OC(=O)N(C(C)C)C(C)C)C(O)c1ccccc1.
What is the InChIKey of [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is GPJAZEPZOKPXAG-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H31NO3/c1-6-7-9-14-18(19(22)17-12-10-8-11-13-17)24-20(23)21(15(2)3)16(4)5/h8,10-16,19,22H,6-7,9H2,1-5H3/b18-14+.
What are the key properties of [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
[(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 333.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11232880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).