heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H26O4 — CID 161283855

IUPACheptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCC
InChIInChI=1S/C9H10O4.C7H16/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-7-6-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3-7H2,1-2H3
InChIKeyVFLLHEFWQZZUSV-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.02
Rot. Bonds6

About heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 161283855) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameheptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID161283855
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameheptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCC
InChIInChI=1S/C9H10O4.C7H16/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-7-6-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3-7H2,1-2H3
InChIKeyVFLLHEFWQZZUSV-UHFFFAOYSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174420956
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CID 174260339
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CID 174769809
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
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CID 174748475
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700
1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174880261

Frequently Asked Questions

What is the IUPAC name of heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 161283855) is heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCC.
What is the InChIKey of heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is VFLLHEFWQZZUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C7H16/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-7-6-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3-7H2,1-2H3.
What are the key properties of heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 161283855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).