2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate

C28H52BrNO4 — CID 23039608

IUPAC2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
SMILESC=C(COC(=O)CCCCCCCBr)COC(=O)NCCCCCCCCCCCCCCC
InChIInChI=1S/C28H52BrNO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-28(32)34-25-26(2)24-33-27(31)21-18-15-14-16-19-22-29/h2-25H2,1H3,(H,30,32)
InChIKeyCLVQPYJJOYTJQJ-UHFFFAOYSA-N
MW546.63 g/mol
LogP8.64
Rot. Bonds25

About 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate

2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate (PubChem CID 23039608) has the molecular formula C28H52BrNO4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate.

Molecular Properties

Compound Name2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
PubChem CID23039608
Molecular FormulaC28H52BrNO4
Molecular Weight546.63 g/mol
Exact Mass545.31
IUPAC Name2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
SMILESC=C(COC(=O)CCCCCCCBr)COC(=O)NCCCCCCCCCCCCCCC
InChIInChI=1S/C28H52BrNO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-28(32)34-25-26(2)24-33-27(31)21-18-15-14-16-19-22-29/h2-25H2,1H3,(H,30,32)
InChIKeyCLVQPYJJOYTJQJ-UHFFFAOYSA-N
XLogP8.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
CID 23039604
2-bromoethyl N-octadecylcarbamate
CID 59133738
ethyl N-(6-bromohexyl)carbamate
CID 87279639
4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
CID 23039588
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
nonyl 7-bromoheptanoate
CID 167312747

Frequently Asked Questions

What is the IUPAC name of 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate?
The IUPAC name of 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate (CID 23039608) is 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate.
What is the SMILES notation for 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate?
The canonical SMILES for 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate is C=C(COC(=O)CCCCCCCBr)COC(=O)NCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate?
The InChIKey is CLVQPYJJOYTJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52BrNO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-28(32)34-25-26(2)24-33-27(31)21-18-15-14-16-19-22-29/h2-25H2,1H3,(H,30,32).
What are the key properties of 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate?
2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate has a molecular weight of 546.63 g/mol, XLogP of 8.64, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate is sourced from PubChem (CID 23039608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).