[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate

C16H31NO3 — CID 101418704

IUPAC[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C\[C@H](C)[C@H](O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H31NO3/c1-11(2)17(12(3)4)15(19)20-10-9-13(5)14(18)16(6,7)8/h9-14,18H,1-8H3/b10-9-/t13-,14-/m0/s1
InChIKeyIDGJYSMBLMOLBY-YHFBFXLGSA-N
MW285.43 g/mol
LogP3.80
Rot. Bonds5

About [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate

[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate (PubChem CID 101418704) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate
PubChem CID101418704
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C\[C@H](C)[C@H](O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H31NO3/c1-11(2)17(12(3)4)15(19)20-10-9-13(5)14(18)16(6,7)8/h9-14,18H,1-8H3/b10-9-/t13-,14-/m0/s1
InChIKeyIDGJYSMBLMOLBY-YHFBFXLGSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.80
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

[(4Z)-7-hydroxy-2,6,8,8-tetramethylnona-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate
CID 23631775
[(Z,3S,4R)-3,5-dimethyl-4-tri(propan-2-yl)silyloxyhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 11133718
[(E,3R,4S)-4-hydroxy-5-methyl-3-trimethylsilylhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 135050712
[(Z,3R,4S)-3,5-dimethyl-4-triethylsilyloxyhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 12031137
[(Z,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-methylhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 11003928
methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
CID 100924638
[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate
CID 134902915
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
[(3E)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727159
2-[methoxycarbonyl(propan-2-yl)amino]propanoic acid
CID 91596847
2-cyclohexylprop-1-enyl N,N-di(propan-2-yl)carbamate
CID 71378000
2,2,5-trimethylhexane-3,4-diol
CID 103456431

Frequently Asked Questions

What is the IUPAC name of [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate (CID 101418704) is [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O/C=C\[C@H](C)[C@H](O)C(C)(C)C)C(C)C.
What is the InChIKey of [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is IDGJYSMBLMOLBY-YHFBFXLGSA-N. The full InChI is InChI=1S/C16H31NO3/c1-11(2)17(12(3)4)15(19)20-10-9-13(5)14(18)16(6,7)8/h9-14,18H,1-8H3/b10-9-/t13-,14-/m0/s1.
What are the key properties of [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 285.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 101418704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).