4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C43H68O11 — CID 76723967

IUPAC4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=CCCCC(CCC=CCCCCCCC=CCCCC(CCC=C)OC(=O)CCC(=O)OCCOC(=O)C(=C)C)OC(=O)CCC(=O)OCCOC
InChIInChI=1S/C43H68O11/c1-6-8-21-25-38(54-42(47)30-28-39(44)50-33-32-49-5)27-23-20-18-16-14-12-10-11-13-15-17-19-22-26-37(24-9-7-2)53-41(46)31-29-40(45)51-34-35-52-43(48)36(3)4/h6-7,15,17-18,20,37-38H,1-3,8-14,16,19,21-35H2,4-5H3
InChIKeyOXLFMAXKFWFGAD-UHFFFAOYSA-N
MW761.01 g/mol
LogP8.95
Rot. Bonds36

About 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 76723967) has the molecular formula C43H68O11 and a molecular weight of 761.01 g/mol. Its IUPAC name is 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID76723967
Molecular FormulaC43H68O11
Molecular Weight761.01 g/mol
Exact Mass760.48
IUPAC Name4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=CCCCC(CCC=CCCCCCCC=CCCCC(CCC=C)OC(=O)CCC(=O)OCCOC(=O)C(=C)C)OC(=O)CCC(=O)OCCOC
InChIInChI=1S/C43H68O11/c1-6-8-21-25-38(54-42(47)30-28-39(44)50-33-32-49-5)27-23-20-18-16-14-12-10-11-13-15-17-19-22-26-37(24-9-7-2)53-41(46)31-29-40(45)51-34-35-52-43(48)36(3)4/h6-7,15,17-18,20,37-38H,1-3,8-14,16,19,21-35H2,4-5H3
InChIKeyOXLFMAXKFWFGAD-UHFFFAOYSA-N
XLogP8.95
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

Analyze 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate with MolForge

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Related Compounds

azane;2-methoxyethyl undec-10-enoate
CID 174560084
bis(2-methoxyethyl) octadec-9-enedioate
CID 123139794
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate
CID 156621563
nonacosa-1,28-dien-15-yl acetate
CID 101064980
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate
CID 142166664
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205

Frequently Asked Questions

What is the IUPAC name of 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 76723967) is 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=CCCCC(CCC=CCCCCCCC=CCCCC(CCC=C)OC(=O)CCC(=O)OCCOC(=O)C(=C)C)OC(=O)CCC(=O)OCCOC.
What is the InChIKey of 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is OXLFMAXKFWFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68O11/c1-6-8-21-25-38(54-42(47)30-28-39(44)50-33-32-49-5)27-23-20-18-16-14-12-10-11-13-15-17-19-22-26-37(24-9-7-2)53-41(46)31-29-40(45)51-34-35-52-43(48)36(3)4/h6-7,15,17-18,20,37-38H,1-3,8-14,16,19,21-35H2,4-5H3.
What are the key properties of 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 761.01 g/mol, XLogP of 8.95, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[21-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxyhexacosa-1,9,17,25-tetraen-5-yl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 76723967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).