tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene

C30H60N2O7 — CID 157360190

IUPACtert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene
SMILESC=CCCCOC.COCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3.C12H23NO3.C6H12O/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4;1-3-4-5-6-7-2/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14);3H,1,4-6H2,2H3/b;10-8-;
InChIKeyBINXDWVGWVLADT-VINONVIGSA-N
MW560.82 g/mol
LogP7.16
Rot. Bonds15

About tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene

tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene (PubChem CID 157360190) has the molecular formula C30H60N2O7 and a molecular weight of 560.82 g/mol. Its IUPAC name is tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene.

Molecular Properties

Compound Nametert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene
PubChem CID157360190
Molecular FormulaC30H60N2O7
Molecular Weight560.82 g/mol
Exact Mass560.44
IUPAC Nametert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene
SMILESC=CCCCOC.COCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3.C12H23NO3.C6H12O/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4;1-3-4-5-6-7-2/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14);3H,1,4-6H2,2H3/b;10-8-;
InChIKeyBINXDWVGWVLADT-VINONVIGSA-N
XLogP7.16
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate
CID 123256020
tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene
CID 157360189
tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;methane;5-methoxypent-1-ene
CID 157659821
tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate
CID 103390229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
The IUPAC name of tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene (CID 157360190) is tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene.
What is the SMILES notation for tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
The canonical SMILES for tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene is C=CCCCOC.COCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
The InChIKey is BINXDWVGWVLADT-VINONVIGSA-N. The full InChI is InChI=1S/C12H25NO3.C12H23NO3.C6H12O/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4;1-3-4-5-6-7-2/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14);3H,1,4-6H2,2H3/b;10-8-;.
What are the key properties of tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene has a molecular weight of 560.82 g/mol, XLogP of 7.16, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-methoxyhexan-2-yl)carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene is sourced from PubChem (CID 157360190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).