ethene;2-octoxycarbonylbenzoic acid

C18H26O4 — CID 157320546

IUPACethene;2-octoxycarbonylbenzoic acid
SMILESC=C.CCCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O4.C2H4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18;1-2/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18);1-2H2
InChIKeyBECOMPUUNFJYPZ-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.70
Rot. Bonds9

About ethene;2-octoxycarbonylbenzoic acid

ethene;2-octoxycarbonylbenzoic acid (PubChem CID 157320546) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethene;2-octoxycarbonylbenzoic acid.

Molecular Properties

Compound Nameethene;2-octoxycarbonylbenzoic acid
PubChem CID157320546
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethene;2-octoxycarbonylbenzoic acid
SMILESC=C.CCCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O4.C2H4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18;1-2/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18);1-2H2
InChIKeyBECOMPUUNFJYPZ-UHFFFAOYSA-N
XLogP4.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of ethene;2-octoxycarbonylbenzoic acid?
The IUPAC name of ethene;2-octoxycarbonylbenzoic acid (CID 157320546) is ethene;2-octoxycarbonylbenzoic acid.
What is the SMILES notation for ethene;2-octoxycarbonylbenzoic acid?
The canonical SMILES for ethene;2-octoxycarbonylbenzoic acid is C=C.CCCCCCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of ethene;2-octoxycarbonylbenzoic acid?
The InChIKey is BECOMPUUNFJYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C2H4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18;1-2/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18);1-2H2.
What are the key properties of ethene;2-octoxycarbonylbenzoic acid?
ethene;2-octoxycarbonylbenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-octoxycarbonylbenzoic acid is sourced from PubChem (CID 157320546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).