tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane

C29H43NO6 — CID 144789343

IUPACtert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane
SMILESC#CCCCCOc1cc(C=O)cc(OCCCCC#C)c1CCCNC(=O)OC(C)(C)C.COC
InChIInChI=1S/C27H37NO5.C2H6O/c1-6-8-10-12-17-31-24-19-22(21-29)20-25(32-18-13-11-9-7-2)23(24)15-14-16-28-26(30)33-27(3,4)5;1-3-2/h1-2,19-21H,8-18H2,3-5H3,(H,28,30);1-2H3
InChIKeyLTJAKHMVIBPVBR-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.58
Rot. Bonds15

About tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane

tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane (PubChem CID 144789343) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane.

Molecular Properties

Compound Nametert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane
PubChem CID144789343
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Nametert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane
SMILESC#CCCCCOc1cc(C=O)cc(OCCCCC#C)c1CCCNC(=O)OC(C)(C)C.COC
InChIInChI=1S/C27H37NO5.C2H6O/c1-6-8-10-12-17-31-24-19-22(21-29)20-25(32-18-13-11-9-7-2)23(24)15-14-16-28-26(30)33-27(3,4)5;1-3-2/h1-2,19-21H,8-18H2,3-5H3,(H,28,30);1-2H3
InChIKeyLTJAKHMVIBPVBR-UHFFFAOYSA-N
XLogP5.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
CID 163564266
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
methyl N-hex-5-ynylcarbamate
CID 103758218
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
tert-butyl N-[2-[2-(4-formyl-2-hydroxyphenoxy)ethoxy]ethyl]carbamate
CID 126635727
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane?
The IUPAC name of tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane (CID 144789343) is tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane.
What is the SMILES notation for tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane?
The canonical SMILES for tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane is C#CCCCCOc1cc(C=O)cc(OCCCCC#C)c1CCCNC(=O)OC(C)(C)C.COC.
What is the InChIKey of tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane?
The InChIKey is LTJAKHMVIBPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5.C2H6O/c1-6-8-10-12-17-31-24-19-22(21-29)20-25(32-18-13-11-9-7-2)23(24)15-14-16-28-26(30)33-27(3,4)5;1-3-2/h1-2,19-21H,8-18H2,3-5H3,(H,28,30);1-2H3.
What are the key properties of tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane?
tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane has a molecular weight of 501.66 g/mol, XLogP of 5.58, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane is sourced from PubChem (CID 144789343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).