[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate

C20H31NO3 — CID 134902915

IUPAC[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C\C(C)(C)C(C)(O)c1ccccc1)C(C)C
InChIInChI=1S/C20H31NO3/c1-15(2)21(16(3)4)18(22)24-14-13-19(5,6)20(7,23)17-11-9-8-10-12-17/h8-16,23H,1-7H3/b14-13-
InChIKeyLEISAXVACWJTDK-YPKPFQOOSA-N
MW333.47 g/mol
LogP4.69
Rot. Bonds6

About [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate

[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate (PubChem CID 134902915) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate
PubChem CID134902915
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C\C(C)(C)C(C)(O)c1ccccc1)C(C)C
InChIInChI=1S/C20H31NO3/c1-15(2)21(16(3)4)18(22)24-14-13-19(5,6)20(7,23)17-11-9-8-10-12-17/h8-16,23H,1-7H3/b14-13-
InChIKeyLEISAXVACWJTDK-YPKPFQOOSA-N
XLogP4.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
CID 100924638
[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 101418704
[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate
CID 10736314
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
N,N-di(propan-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 15986677
2-hydroxy-3-methyl-2-phenylpent-4-enoic acid
CID 13026557
[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate
CID 102052023
[cyclopropyl(phenyl)methyl] N,N-di(propan-2-yl)carbamate
CID 154718412
[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
2-tert-butylsulfanyl-N,N-di(propan-2-yl)benzamide
CID 10379661

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate (CID 134902915) is [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O/C=C\C(C)(C)C(C)(O)c1ccccc1)C(C)C.
What is the InChIKey of [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is LEISAXVACWJTDK-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15(2)21(16(3)4)18(22)24-14-13-19(5,6)20(7,23)17-11-9-8-10-12-17/h8-16,23H,1-7H3/b14-13-.
What are the key properties of [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate?
[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 333.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 134902915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).