tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate

C14H25NO2 — CID 101097187

IUPACtert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate
SMILESC=CC/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO2/c1-7-8-9-10-12(11(2)3)15-13(16)17-14(4,5)6/h7,9-12H,1,8H2,2-6H3,(H,15,16)/b10-9+/t12-/m1/s1
InChIKeyYDIRORHFFMWXRX-BZYZDCJZSA-N
MW239.36 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate

tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate (PubChem CID 101097187) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate
PubChem CID101097187
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate
SMILESC=CC/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO2/c1-7-8-9-10-12(11(2)3)15-13(16)17-14(4,5)6/h7,9-12H,1,8H2,2-6H3,(H,15,16)/b10-9+/t12-/m1/s1
InChIKeyYDIRORHFFMWXRX-BZYZDCJZSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate (CID 101097187) is tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate is C=CC/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate?
The InChIKey is YDIRORHFFMWXRX-BZYZDCJZSA-N. The full InChI is InChI=1S/C14H25NO2/c1-7-8-9-10-12(11(2)3)15-13(16)17-14(4,5)6/h7,9-12H,1,8H2,2-6H3,(H,15,16)/b10-9+/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate?
tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate has a molecular weight of 239.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4E)-2-methylocta-4,7-dien-3-yl]carbamate is sourced from PubChem (CID 101097187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).