heptanedioic acid;naphthalene-1,2-dicarboxylic acid

C19H20O8 — CID 70413423

IUPACheptanedioic acid;naphthalene-1,2-dicarboxylic acid
SMILESO=C(O)CCCCCC(=O)O.O=C(O)c1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C12H8O4.C7H12O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;8-6(9)4-2-1-3-5-7(10)11/h1-6H,(H,13,14)(H,15,16);1-5H2,(H,8,9)(H,10,11)
InChIKeyKDDNAILFMVDGNZ-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.34
Rot. Bonds8

About heptanedioic acid;naphthalene-1,2-dicarboxylic acid

heptanedioic acid;naphthalene-1,2-dicarboxylic acid (PubChem CID 70413423) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is heptanedioic acid;naphthalene-1,2-dicarboxylic acid.

Molecular Properties

Compound Nameheptanedioic acid;naphthalene-1,2-dicarboxylic acid
PubChem CID70413423
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Nameheptanedioic acid;naphthalene-1,2-dicarboxylic acid
SMILESO=C(O)CCCCCC(=O)O.O=C(O)c1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C12H8O4.C7H12O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;8-6(9)4-2-1-3-5-7(10)11/h1-6H,(H,13,14)(H,15,16);1-5H2,(H,8,9)(H,10,11)
InChIKeyKDDNAILFMVDGNZ-UHFFFAOYSA-N
XLogP3.34
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
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CID 158292853
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
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CID 67564124
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1H-imidazole;naphthalene-1,2-dicarboxylic acid
CID 69093080
3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
CID 70365447
7-oxo-7-phenanthren-9-ylheptanoic acid
CID 24726938
10-(1-hydroxynaphthalen-2-yl)decanoic acid
CID 151914986
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
1-sulfanylnaphthalene-2-carboxylic acid
CID 22336604

Frequently Asked Questions

What is the IUPAC name of heptanedioic acid;naphthalene-1,2-dicarboxylic acid?
The IUPAC name of heptanedioic acid;naphthalene-1,2-dicarboxylic acid (CID 70413423) is heptanedioic acid;naphthalene-1,2-dicarboxylic acid.
What is the SMILES notation for heptanedioic acid;naphthalene-1,2-dicarboxylic acid?
The canonical SMILES for heptanedioic acid;naphthalene-1,2-dicarboxylic acid is O=C(O)CCCCCC(=O)O.O=C(O)c1ccc2ccccc2c1C(=O)O.
What is the InChIKey of heptanedioic acid;naphthalene-1,2-dicarboxylic acid?
The InChIKey is KDDNAILFMVDGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4.C7H12O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;8-6(9)4-2-1-3-5-7(10)11/h1-6H,(H,13,14)(H,15,16);1-5H2,(H,8,9)(H,10,11).
What are the key properties of heptanedioic acid;naphthalene-1,2-dicarboxylic acid?
heptanedioic acid;naphthalene-1,2-dicarboxylic acid has a molecular weight of 376.36 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptanedioic acid;naphthalene-1,2-dicarboxylic acid is sourced from PubChem (CID 70413423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).