[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate

C24H44O8 — CID 155935154

IUPAC[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H](C)[C@H](CCCCCCCC[C@H](OCOC)[C@@H](C=C)OCOC)OCOC
InChIInChI=1S/C24H44O8/c1-7-21(29-17-26-4)23(31-19-28-6)16-14-12-10-9-11-13-15-22(30-18-27-5)20(3)32-24(25)8-2/h7-8,20-23H,1-2,9-19H2,3-6H3/t20-,21-,22+,23+/m1/s1
InChIKeyHPAUNAIRAMELAF-LUKWVAJMSA-N
MW460.61 g/mol
LogP4.38
Rot. Bonds23

About [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate

[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate (PubChem CID 155935154) has the molecular formula C24H44O8 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate
PubChem CID155935154
Molecular FormulaC24H44O8
Molecular Weight460.61 g/mol
Exact Mass460.30
IUPAC Name[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H](C)[C@H](CCCCCCCC[C@H](OCOC)[C@@H](C=C)OCOC)OCOC
InChIInChI=1S/C24H44O8/c1-7-21(29-17-26-4)23(31-19-28-6)16-14-12-10-9-11-13-15-22(30-18-27-5)20(3)32-24(25)8-2/h7-8,20-23H,1-2,9-19H2,3-6H3/t20-,21-,22+,23+/m1/s1
InChIKeyHPAUNAIRAMELAF-LUKWVAJMSA-N
XLogP4.38
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate with MolForge

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Related Compounds

(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate
CID 11079842
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
CID 10714243
[(4R,5E,8R,9R,10R)-8,9,10-tris(methoxymethoxy)undeca-1,5-dien-4-yl] prop-2-enoate
CID 53362387
ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
CID 56650371
1-Dodecoxybut-3-en-2-yl methyl carbonate
CID 102200836
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
[(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate
CID 134853334
(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one
CID 138967742
[10-(3-Acetyloxybut-1-en-2-yloxymethoxy)-3-methylidenedecan-2-yl] acetate
CID 23524665
Ethyl 11-(2-methoxyethoxymethoxy)undec-2-enoate
CID 53699672
2-Prop-2-enoyloxydodec-11-enyl prop-2-enoate
CID 58231883

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate?
The IUPAC name of [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate (CID 155935154) is [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate?
The canonical SMILES for [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate is C=CC(=O)O[C@H](C)[C@H](CCCCCCCC[C@H](OCOC)[C@@H](C=C)OCOC)OCOC.
What is the InChIKey of [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate?
The InChIKey is HPAUNAIRAMELAF-LUKWVAJMSA-N. The full InChI is InChI=1S/C24H44O8/c1-7-21(29-17-26-4)23(31-19-28-6)16-14-12-10-9-11-13-15-22(30-18-27-5)20(3)32-24(25)8-2/h7-8,20-23H,1-2,9-19H2,3-6H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate?
[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate has a molecular weight of 460.61 g/mol, XLogP of 4.38, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate is sourced from PubChem (CID 155935154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).