[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate

C31H53NO6 — CID 160761209

IUPAC[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate
SMILESC/C=C/OCC1CCC(COC(=O)CCCCCCCNC(=O)OCC2CCC(CO/C=C/C)CC2)CC1
InChIInChI=1S/C31H53NO6/c1-3-20-35-22-26-11-15-28(16-12-26)24-37-30(33)10-8-6-5-7-9-19-32-31(34)38-25-29-17-13-27(14-18-29)23-36-21-4-2/h3-4,20-21,26-29H,5-19,22-25H2,1-2H3,(H,32,34)/b20-3+,21-4+
InChIKeyRYCBFMRABHUHHD-CFJAUDHOSA-N
MW535.77 g/mol
LogP7.31
Rot. Bonds18

About [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate

[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate (PubChem CID 160761209) has the molecular formula C31H53NO6 and a molecular weight of 535.77 g/mol. Its IUPAC name is [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate.

Molecular Properties

Compound Name[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate
PubChem CID160761209
Molecular FormulaC31H53NO6
Molecular Weight535.77 g/mol
Exact Mass535.39
IUPAC Name[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate
SMILESC/C=C/OCC1CCC(COC(=O)CCCCCCCNC(=O)OCC2CCC(CO/C=C/C)CC2)CC1
InChIInChI=1S/C31H53NO6/c1-3-20-35-22-26-11-15-28(16-12-26)24-37-30(33)10-8-6-5-7-9-19-32-31(34)38-25-29-17-13-27(14-18-29)23-36-21-4-2/h3-4,20-21,26-29H,5-19,22-25H2,1-2H3,(H,32,34)/b20-3+,21-4+
InChIKeyRYCBFMRABHUHHD-CFJAUDHOSA-N
XLogP7.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate
CID 59887646
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
cyclobutylmethyl octanoate
CID 176885511
cycloheptylmethyl tridecanoate
CID 54548120
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
cycloheptylmethyl hexanoate
CID 54549126
[4-(3-trimethoxysilylpropylcarbamoyloxymethyl)cyclohexyl]methyl N-[3-[ethyl(dimethoxy)silyl]propyl]carbamate
CID 174034547
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate
CID 101035077

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate?
The IUPAC name of [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate (CID 160761209) is [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate.
What is the SMILES notation for [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate?
The canonical SMILES for [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate is C/C=C/OCC1CCC(COC(=O)CCCCCCCNC(=O)OCC2CCC(CO/C=C/C)CC2)CC1.
What is the InChIKey of [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate?
The InChIKey is RYCBFMRABHUHHD-CFJAUDHOSA-N. The full InChI is InChI=1S/C31H53NO6/c1-3-20-35-22-26-11-15-28(16-12-26)24-37-30(33)10-8-6-5-7-9-19-32-31(34)38-25-29-17-13-27(14-18-29)23-36-21-4-2/h3-4,20-21,26-29H,5-19,22-25H2,1-2H3,(H,32,34)/b20-3+,21-4+.
What are the key properties of [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate?
[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate has a molecular weight of 535.77 g/mol, XLogP of 7.31, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methyl 8-[[4-[[(E)-prop-1-enoxy]methyl]cyclohexyl]methoxycarbonylamino]octanoate is sourced from PubChem (CID 160761209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).