[(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate

C14H25NO2 — CID 140541177

IUPAC[(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate
SMILESC=CCC[C@H](C)[C@H](C=C)OC(=O)NC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-7-9-10-11(3)12(8-2)17-13(16)15-14(4,5)6/h7-8,11-12H,1-2,9-10H2,3-6H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyXZNRNNZKRQZZFX-RYUDHWBXSA-N
MW239.36 g/mol
LogP3.67
Rot. Bonds6

About [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate

[(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate (PubChem CID 140541177) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate
PubChem CID140541177
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name[(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate
SMILESC=CCC[C@H](C)[C@H](C=C)OC(=O)NC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-7-9-10-11(3)12(8-2)17-13(16)15-14(4,5)6/h7-8,11-12H,1-2,9-10H2,3-6H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyXZNRNNZKRQZZFX-RYUDHWBXSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hex-5-en-1-yn-3-yl N-tert-butylcarbamate
CID 174687513
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
[(2S)-1-hydroxy-3-methylbutan-2-yl] N-tert-butylcarbamate
CID 174937493
N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide
CID 160798735
(1-amino-1-oxopropan-2-yl) N-tert-butylcarbamate
CID 174489750
N-tert-butylhex-5-enamide
CID 15640339
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018
3-(methylamino)butan-2-yl N-tert-butylcarbamate
CID 118420980
[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate
CID 142798717
5,6,8-trimethylnon-1-ene
CID 123478459
hex-5-en-2-yl 2-iodoacetate
CID 11065424
methyl 3-methylhept-6-enoate
CID 19865945

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate (CID 140541177) is [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate is C=CCC[C@H](C)[C@H](C=C)OC(=O)NC(C)(C)C.
What is the InChIKey of [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate?
The InChIKey is XZNRNNZKRQZZFX-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25NO2/c1-7-9-10-11(3)12(8-2)17-13(16)15-14(4,5)6/h7-8,11-12H,1-2,9-10H2,3-6H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate?
[(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate has a molecular weight of 239.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 140541177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).