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

C26H46O4 — CID 175287614

IUPACheptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCCCCCCCCCC
InChIInChI=1S/C17H36.C9H10O4/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h3-17H2,1-2H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyQMEBGFPYAXRKIQ-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.93
Rot. Bonds16

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

heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 175287614) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameheptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID175287614
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Nameheptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCCCCCCCCCC
InChIInChI=1S/C17H36.C9H10O4/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h3-17H2,1-2H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyQMEBGFPYAXRKIQ-UHFFFAOYSA-N
XLogP7.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.93
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

heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
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CID 161038565
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
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 heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 175287614) is heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is QMEBGFPYAXRKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36.C9H10O4/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h3-17H2,1-2H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 422.65 g/mol, XLogP of 7.93, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 175287614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).