1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate

C27H40O5 — CID 173011651

IUPAC1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C27H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(28)32-27(30)24-21-19-18-20-23(24)26(29)31-2/h10-11,18-21H,3-9,12-17,22H2,1-2H3
InChIKeyRZAUZLRUAOQWPI-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.19
Rot. Bonds17

About 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate

1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate (PubChem CID 173011651) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
PubChem CID173011651
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C27H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(28)32-27(30)24-21-19-18-20-23(24)26(29)31-2/h10-11,18-21H,3-9,12-17,22H2,1-2H3
InChIKeyRZAUZLRUAOQWPI-UHFFFAOYSA-N
XLogP7.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate
CID 173278010
methyl 2-(oct-1-enylamino)benzoate
CID 175447057
methyl 2-dec-3-en-3-ylbenzoate
CID 175099325
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
CID 174600003
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate (CID 173011651) is 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate?
The InChIKey is RZAUZLRUAOQWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(28)32-27(30)24-21-19-18-20-23(24)26(29)31-2/h10-11,18-21H,3-9,12-17,22H2,1-2H3.
What are the key properties of 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate?
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate has a molecular weight of 444.61 g/mol, XLogP of 7.19, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 173011651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).