[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate

C21H31NO3 — CID 10736314

IUPAC[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@@H](/C=C/c1ccccc1)C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C21H31NO3/c1-15(2)22(16(3)4)20(24)25-18(19(23)21(5,6)7)14-13-17-11-9-8-10-12-17/h8-16,18H,1-7H3/b14-13+/t18-/m0/s1
InChIKeySLDPZANLVVDMOG-JKGDOXCYSA-N
MW345.48 g/mol
LogP4.94
Rot. Bonds6

About [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate

[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 10736314) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate
PubChem CID10736314
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@@H](/C=C/c1ccccc1)C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C21H31NO3/c1-15(2)22(16(3)4)20(24)25-18(19(23)21(5,6)7)14-13-17-11-9-8-10-12-17/h8-16,18H,1-7H3/b14-13+/t18-/m0/s1
InChIKeySLDPZANLVVDMOG-JKGDOXCYSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199
2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate
CID 102052023
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
[(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 11774513
(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 11470935
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate
CID 134902915
[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate
CID 167189022
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate (CID 10736314) is [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O[C@@H](/C=C/c1ccccc1)C(=O)C(C)(C)C)C(C)C.
What is the InChIKey of [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is SLDPZANLVVDMOG-JKGDOXCYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15(2)22(16(3)4)20(24)25-18(19(23)21(5,6)7)14-13-17-11-9-8-10-12-17/h8-16,18H,1-7H3/b14-13+/t18-/m0/s1.
What are the key properties of [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate?
[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 345.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 10736314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).