[4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate

C29H48O7 — CID 155630568

IUPAC[4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)C(O)(OC(=O)C(=C)C)C(CCCCCCCCCCCCCCCCO)OC(=O)C(=C)C
InChIInChI=1S/C29H48O7/c1-6-25(31)29(34,36-28(33)24(4)5)26(35-27(32)23(2)3)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-30/h6,26,30,34H,1-2,4,7-22H2,3,5H3
InChIKeyJAKUBSPBMSDVSL-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.88
Rot. Bonds23

About [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate

[4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate (PubChem CID 155630568) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate
PubChem CID155630568
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Name[4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)C(O)(OC(=O)C(=C)C)C(CCCCCCCCCCCCCCCCO)OC(=O)C(=C)C
InChIInChI=1S/C29H48O7/c1-6-25(31)29(34,36-28(33)24(4)5)26(35-27(32)23(2)3)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-30/h6,26,30,34H,1-2,4,7-22H2,3,5H3
InChIKeyJAKUBSPBMSDVSL-UHFFFAOYSA-N
XLogP5.88
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

3-Methylidene-2-prop-2-enoxynonanoic acid
CID 15941348
[2-Hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate
CID 58150783
(1-Hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 88609493
(2-Hydroxy-3-oxoicosyl) 2-methylprop-2-enoate
CID 88609494
(1,2,3-Trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
CID 139714981
2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate
CID 141232537
2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate
CID 141451976
CID 158651901
CID 158651901
(4Z)-1,8,11-tris(hydroxymethyl)-4-[(Z)-12-hydroxyoctadec-9-enoyl]-2,7,9,12,14-pentaoxabicyclo[6.5.2]pentadec-4-ene-3,6,10,13,15-pentone
CID 172280537
(2-Hydroxy-4-oxotridecan-3-yl) prop-2-enoate
CID 174642972
Ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate
CID 174894690
4-Hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
CID 175693776

Frequently Asked Questions

What is the IUPAC name of [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate?
The IUPAC name of [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate (CID 155630568) is [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate is C=CC(=O)C(O)(OC(=O)C(=C)C)C(CCCCCCCCCCCCCCCCO)OC(=O)C(=C)C.
What is the InChIKey of [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate?
The InChIKey is JAKUBSPBMSDVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O7/c1-6-25(31)29(34,36-28(33)24(4)5)26(35-27(32)23(2)3)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-30/h6,26,30,34H,1-2,4,7-22H2,3,5H3.
What are the key properties of [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate?
[4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate has a molecular weight of 508.70 g/mol, XLogP of 5.88, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,21-dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155630568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).