1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate

C25H39NO9 — CID 58886809

IUPAC1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate
SMILESC=CCCCOc1ccc(NC(=O)OCC2COCCOCCOCCOCCOCCO2)cc1
InChIInChI=1S/C25H39NO9/c1-2-3-4-9-33-23-7-5-22(6-8-23)26-25(27)35-21-24-20-32-17-16-30-13-12-28-10-11-29-14-15-31-18-19-34-24/h2,5-8,24H,1,3-4,9-21H2,(H,26,27)
InChIKeyDXTVVPHBMQQUBG-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.06
Rot. Bonds8

About 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate (PubChem CID 58886809) has the molecular formula C25H39NO9 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate
PubChem CID58886809
Molecular FormulaC25H39NO9
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate
SMILESC=CCCCOc1ccc(NC(=O)OCC2COCCOCCOCCOCCOCCO2)cc1
InChIInChI=1S/C25H39NO9/c1-2-3-4-9-33-23-7-5-22(6-8-23)26-25(27)35-21-24-20-32-17-16-30-13-12-28-10-11-29-14-15-31-18-19-34-24/h2,5-8,24H,1,3-4,9-21H2,(H,26,27)
InChIKeyDXTVVPHBMQQUBG-UHFFFAOYSA-N
XLogP3.06
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane
CID 159085235
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate
CID 58886810
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
2-[(4-but-3-enoxyphenoxy)methyl]oxirane
CID 57158633
2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane
CID 101174517
N-[4-(oxiran-2-ylmethoxy)phenyl]morpholine-4-carboxamide
CID 71370344
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate
CID 94796306
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate (CID 58886809) is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate is C=CCCCOc1ccc(NC(=O)OCC2COCCOCCOCCOCCOCCO2)cc1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate?
The InChIKey is DXTVVPHBMQQUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO9/c1-2-3-4-9-33-23-7-5-22(6-8-23)26-25(27)35-21-24-20-32-17-16-30-13-12-28-10-11-29-14-15-31-18-19-34-24/h2,5-8,24H,1,3-4,9-21H2,(H,26,27).
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate?
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate has a molecular weight of 497.59 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate is sourced from PubChem (CID 58886809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).