[1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate

C15H27NO6 — CID 59713222

IUPAC[1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)NCCCCCCC)C(O)CO
InChIInChI=1S/C15H27NO6/c1-4-5-6-7-8-9-16-15(20)22-14(12(18)10-17)21-13(19)11(2)3/h12,14,17-18H,2,4-10H2,1,3H3,(H,16,20)
InChIKeyFUQLBLBITILXNG-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.48
Rot. Bonds11

About [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate

[1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate (PubChem CID 59713222) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate
PubChem CID59713222
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name[1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)NCCCCCCC)C(O)CO
InChIInChI=1S/C15H27NO6/c1-4-5-6-7-8-9-16-15(20)22-14(12(18)10-17)21-13(19)11(2)3/h12,14,17-18H,2,4-10H2,1,3H3,(H,16,20)
InChIKeyFUQLBLBITILXNG-UHFFFAOYSA-N
XLogP1.48
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate
CID 100936346
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
[2-oxo-2-(tetradecylamino)ethyl] 2-methylprop-2-enoate
CID 171651399
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
N-icosyl-2-methylprop-2-enamide
CID 22336363
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 102267142
methyl N-nonylcarbamate
CID 5102101
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631

Frequently Asked Questions

What is the IUPAC name of [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate (CID 59713222) is [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OC(=O)NCCCCCCC)C(O)CO.
What is the InChIKey of [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is FUQLBLBITILXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-4-5-6-7-8-9-16-15(20)22-14(12(18)10-17)21-13(19)11(2)3/h12,14,17-18H,2,4-10H2,1,3H3,(H,16,20).
What are the key properties of [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate?
[1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 317.38 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(heptylcarbamoyloxy)-2,3-dihydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59713222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).