[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate

C32H62N2O4 — CID 156510660

IUPAC[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
SMILESC=CC(C)(COC(=O)NCCCCCCCCCCCC)COC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C32H62N2O4/c1-5-8-10-12-14-16-18-20-22-24-26-33-30(35)37-28-32(4,7-3)29-38-31(36)34-27-25-23-21-19-17-15-13-11-9-6-2/h7H,3,5-6,8-29H2,1-2,4H3,(H,33,35)(H,34,36)
InChIKeyVCTUSSRQGGVJMR-UHFFFAOYSA-N
MW538.86 g/mol
LogP9.47
Rot. Bonds27

About [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate

[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate (PubChem CID 156510660) has the molecular formula C32H62N2O4 and a molecular weight of 538.86 g/mol. Its IUPAC name is [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate.

Molecular Properties

Compound Name[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
PubChem CID156510660
Molecular FormulaC32H62N2O4
Molecular Weight538.86 g/mol
Exact Mass538.47
IUPAC Name[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
SMILESC=CC(C)(COC(=O)NCCCCCCCCCCCC)COC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C32H62N2O4/c1-5-8-10-12-14-16-18-20-22-24-26-33-30(35)37-28-32(4,7-3)29-38-31(36)34-27-25-23-21-19-17-15-13-11-9-6-2/h7H,3,5-6,8-29H2,1-2,4H3,(H,33,35)(H,34,36)
InChIKeyVCTUSSRQGGVJMR-UHFFFAOYSA-N
XLogP9.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate
CID 59164011
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
propyl N-octylcarbamate
CID 18951449

Frequently Asked Questions

What is the IUPAC name of [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate?
The IUPAC name of [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate (CID 156510660) is [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate.
What is the SMILES notation for [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate?
The canonical SMILES for [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate is C=CC(C)(COC(=O)NCCCCCCCCCCCC)COC(=O)NCCCCCCCCCCCC.
What is the InChIKey of [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate?
The InChIKey is VCTUSSRQGGVJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O4/c1-5-8-10-12-14-16-18-20-22-24-26-33-30(35)37-28-32(4,7-3)29-38-31(36)34-27-25-23-21-19-17-15-13-11-9-6-2/h7H,3,5-6,8-29H2,1-2,4H3,(H,33,35)(H,34,36).
What are the key properties of [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate?
[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate has a molecular weight of 538.86 g/mol, XLogP of 9.47, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate is sourced from PubChem (CID 156510660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).