tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate

C18H33NO4 — CID 23635663

IUPACtert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate
SMILESC=CCC(CCC1(CCCC)OCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-6-8-11-18(21-13-14-22-18)12-10-15(9-7-2)19-16(20)23-17(3,4)5/h7,15H,2,6,8-14H2,1,3-5H3,(H,19,20)
InChIKeyOWBIGICRCMKBBW-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.17
Rot. Bonds9

About tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate

tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate (PubChem CID 23635663) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate
PubChem CID23635663
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate
SMILESC=CCC(CCC1(CCCC)OCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-6-8-11-18(21-13-14-22-18)12-10-15(9-7-2)19-16(20)23-17(3,4)5/h7,15H,2,6,8-14H2,1,3-5H3,(H,19,20)
InChIKeyOWBIGICRCMKBBW-UHFFFAOYSA-N
XLogP4.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate (CID 23635663) is tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate is C=CCC(CCC1(CCCC)OCCO1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate?
The InChIKey is OWBIGICRCMKBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-8-11-18(21-13-14-22-18)12-10-15(9-7-2)19-16(20)23-17(3,4)5/h7,15H,2,6,8-14H2,1,3-5H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate?
tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-butyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]carbamate is sourced from PubChem (CID 23635663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).