[14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate

C50H74O14 — CID 139472243

IUPAC[14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=C)OCC(CCCC(CCC(=C)CCCCCOC(C)=O)(COC(=C)CCCCCOC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C50H74O14/c1-10-41(7)60-37-50(38-63-47(55)14-5,39-64-48(56)27-20-17-23-34-59-45(53)12-3)30-24-29-49(36-62-46(54)13-4,31-28-40(6)25-18-15-21-32-57-43(9)51)35-61-42(8)26-19-16-22-33-58-44(52)11-2/h10-14H,1-8,15-39H2,9H3
InChIKeyXOZDLCRXPYABGB-UHFFFAOYSA-N
MW899.13 g/mol
LogP9.42
Rot. Bonds42

About [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate

[14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 139472243) has the molecular formula C50H74O14 and a molecular weight of 899.13 g/mol. Its IUPAC name is [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate
PubChem CID139472243
Molecular FormulaC50H74O14
Molecular Weight899.13 g/mol
Exact Mass898.51
IUPAC Name[14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=C)OCC(CCCC(CCC(=C)CCCCCOC(C)=O)(COC(=C)CCCCCOC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C50H74O14/c1-10-41(7)60-37-50(38-63-47(55)14-5,39-64-48(56)27-20-17-23-34-59-45(53)12-3)30-24-29-49(36-62-46(54)13-4,31-28-40(6)25-18-15-21-32-57-43(9)51)35-61-42(8)26-19-16-22-33-58-44(52)11-2/h10-14H,1-8,15-39H2,9H3
InChIKeyXOZDLCRXPYABGB-UHFFFAOYSA-N
XLogP9.42
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.13
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate (CID 139472243) is [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate is C=CC(=C)OCC(CCCC(CCC(=C)CCCCCOC(C)=O)(COC(=C)CCCCCOC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C.
What is the InChIKey of [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is XOZDLCRXPYABGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O14/c1-10-41(7)60-37-50(38-63-47(55)14-5,39-64-48(56)27-20-17-23-34-59-45(53)12-3)30-24-29-49(36-62-46(54)13-4,31-28-40(6)25-18-15-21-32-57-43(9)51)35-61-42(8)26-19-16-22-33-58-44(52)11-2/h10-14H,1-8,15-39H2,9H3.
What are the key properties of [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate?
[14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 899.13 g/mol, XLogP of 9.42, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [14-acetyloxy-2-(buta-1,3-dien-2-yloxymethyl)-9-methylidene-6-(7-prop-2-enoyloxyhept-1-en-2-yloxymethyl)-2,6-bis(prop-2-enoyloxymethyl)tetradecyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 139472243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).