tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate

C17H29NO3 — CID 137382477

IUPACtert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate
SMILESC=C(/C(=C\C=C/C)CCCNC(=O)OC(C)(C)C)[C@H](C)O
InChIInChI=1S/C17H29NO3/c1-7-8-10-15(13(2)14(3)19)11-9-12-18-16(20)21-17(4,5)6/h7-8,10,14,19H,2,9,11-12H2,1,3-6H3,(H,18,20)/b8-7-,15-10-/t14-/m0/s1
InChIKeyWMPZWPDLOCDBGG-CEGYENLRSA-N
MW295.42 g/mol
LogP3.73
Rot. Bonds7

About tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate

tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate (PubChem CID 137382477) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate
PubChem CID137382477
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate
SMILESC=C(/C(=C\C=C/C)CCCNC(=O)OC(C)(C)C)[C@H](C)O
InChIInChI=1S/C17H29NO3/c1-7-8-10-15(13(2)14(3)19)11-9-12-18-16(20)21-17(4,5)6/h7-8,10,14,19H,2,9,11-12H2,1,3-6H3,(H,18,20)/b8-7-,15-10-/t14-/m0/s1
InChIKeyWMPZWPDLOCDBGG-CEGYENLRSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate (CID 137382477) is tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate is C=C(/C(=C\C=C/C)CCCNC(=O)OC(C)(C)C)[C@H](C)O.
What is the InChIKey of tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate?
The InChIKey is WMPZWPDLOCDBGG-CEGYENLRSA-N. The full InChI is InChI=1S/C17H29NO3/c1-7-8-10-15(13(2)14(3)19)11-9-12-18-16(20)21-17(4,5)6/h7-8,10,14,19H,2,9,11-12H2,1,3-6H3,(H,18,20)/b8-7-,15-10-/t14-/m0/s1.
What are the key properties of tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate?
tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate has a molecular weight of 295.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate is sourced from PubChem (CID 137382477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).