3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid

C33H46O8 — CID 175810336

IUPAC3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)O)c1.CCCCCCCCc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C17H24O4.C16H22O4/c1-2-3-4-5-6-7-8-12-21-17(20)15-11-9-10-14(13-15)16(18)19;1-2-3-4-5-6-7-9-12-13(15(17)18)10-8-11-14(12)16(19)20/h9-11,13H,2-8,12H2,1H3,(H,18,19);8,10-11H,2-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyOBPDDYFITJUIPQ-UHFFFAOYSA-N
MW570.72 g/mol
LogP8.28
Rot. Bonds19

About 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid

3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid (PubChem CID 175810336) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
PubChem CID175810336
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)O)c1.CCCCCCCCc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C17H24O4.C16H22O4/c1-2-3-4-5-6-7-8-12-21-17(20)15-11-9-10-14(13-15)16(18)19;1-2-3-4-5-6-7-9-12-13(15(17)18)10-8-11-14(12)16(19)20/h9-11,13H,2-8,12H2,1H3,(H,18,19);8,10-11H,2-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyOBPDDYFITJUIPQ-UHFFFAOYSA-N
XLogP8.28
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331

Frequently Asked Questions

What is the IUPAC name of 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid (CID 175810336) is 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid is CCCCCCCCCOC(=O)c1cccc(C(=O)O)c1.CCCCCCCCc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid?
The InChIKey is OBPDDYFITJUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C16H22O4/c1-2-3-4-5-6-7-8-12-21-17(20)15-11-9-10-14(13-15)16(18)19;1-2-3-4-5-6-7-9-12-13(15(17)18)10-8-11-14(12)16(19)20/h9-11,13H,2-8,12H2,1H3,(H,18,19);8,10-11H,2-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid?
3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid has a molecular weight of 570.72 g/mol, XLogP of 8.28, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175810336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).