tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate

C16H27NO3 — CID 156819239

IUPACtert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate
SMILESC/C=C\C(=C/C(=C/CC)CNC(=O)OC(C)(C)C)CO
InChIInChI=1S/C16H27NO3/c1-6-8-13(10-14(12-18)9-7-2)11-17-15(19)20-16(3,4)5/h7-10,18H,6,11-12H2,1-5H3,(H,17,19)/b9-7-,13-8-,14-10+
InChIKeyBNHYWQKQRALMCT-MXMQSESTSA-N
MW281.40 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate

tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate (PubChem CID 156819239) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate
PubChem CID156819239
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate
SMILESC/C=C\C(=C/C(=C/CC)CNC(=O)OC(C)(C)C)CO
InChIInChI=1S/C16H27NO3/c1-6-8-13(10-14(12-18)9-7-2)11-17-15(19)20-16(3,4)5/h7-10,18H,6,11-12H2,1-5H3,(H,17,19)/b9-7-,13-8-,14-10+
InChIKeyBNHYWQKQRALMCT-MXMQSESTSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate (CID 156819239) is tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate is C/C=C\C(=C/C(=C/CC)CNC(=O)OC(C)(C)C)CO.
What is the InChIKey of tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate?
The InChIKey is BNHYWQKQRALMCT-MXMQSESTSA-N. The full InChI is InChI=1S/C16H27NO3/c1-6-8-13(10-14(12-18)9-7-2)11-17-15(19)20-16(3,4)5/h7-10,18H,6,11-12H2,1-5H3,(H,17,19)/b9-7-,13-8-,14-10+.
What are the key properties of tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate?
tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z,3E,5Z)-4-(hydroxymethyl)-2-propylidenehepta-3,5-dienyl]carbamate is sourced from PubChem (CID 156819239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).