tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate

C17H29NO3 — CID 11974676

IUPACtert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-8-13(3)15(19)14(4)10-9-12(2)11-18-16(20)21-17(5,6)7/h8-10,13,15,19H,1,11H2,2-7H3,(H,18,20)/b12-9+,14-10+/t13-,15-/m0/s1
InChIKeyJRQUZSXCTJXBAN-WMXBTRBRSA-N
MW295.42 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate

tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate (PubChem CID 11974676) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate
PubChem CID11974676
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-8-13(3)15(19)14(4)10-9-12(2)11-18-16(20)21-17(5,6)7/h8-10,13,15,19H,1,11H2,2-7H3,(H,18,20)/b12-9+,14-10+/t13-,15-/m0/s1
InChIKeyJRQUZSXCTJXBAN-WMXBTRBRSA-N
XLogP3.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate (CID 11974676) is tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate is C=C[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate?
The InChIKey is JRQUZSXCTJXBAN-WMXBTRBRSA-N. The full InChI is InChI=1S/C17H29NO3/c1-8-13(3)15(19)14(4)10-9-12(2)11-18-16(20)21-17(5,6)7/h8-10,13,15,19H,1,11H2,2-7H3,(H,18,20)/b12-9+,14-10+/t13-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate?
tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate has a molecular weight of 295.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E,6S,7S)-6-hydroxy-2,5,7-trimethylnona-2,4,8-trienyl]carbamate is sourced from PubChem (CID 11974676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).