[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate

C24H38O5 — CID 59664002

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCCCC1C=CC=CC1CCC
InChIInChI=1S/C24H38O5/c1-4-12-20-14-10-11-15-21(20)13-8-6-5-7-9-16-23(26)28-17-22(25)18-29-24(27)19(2)3/h10-11,14-15,20-22,25H,2,4-9,12-13,16-18H2,1,3H3
InChIKeyJLOKCENBZIPDQB-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.90
Rot. Bonds15

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate (PubChem CID 59664002) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate
PubChem CID59664002
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCCCC1C=CC=CC1CCC
InChIInChI=1S/C24H38O5/c1-4-12-20-14-10-11-15-21(20)13-8-6-5-7-9-16-23(26)28-17-22(25)18-29-24(27)19(2)3/h10-11,14-15,20-22,25H,2,4-9,12-13,16-18H2,1,3H3
InChIKeyJLOKCENBZIPDQB-UHFFFAOYSA-N
XLogP4.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate with MolForge

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Related Compounds

(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate (CID 59664002) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate is C=C(C)C(=O)OCC(O)COC(=O)CCCCCCCC1C=CC=CC1CCC.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate?
The InChIKey is JLOKCENBZIPDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-12-20-14-10-11-15-21(20)13-8-6-5-7-9-16-23(26)28-17-22(25)18-29-24(27)19(2)3/h10-11,14-15,20-22,25H,2,4-9,12-13,16-18H2,1,3H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate has a molecular weight of 406.56 g/mol, XLogP of 4.90, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate is sourced from PubChem (CID 59664002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).