bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid

C24H30O8 — CID 70442974

IUPACbis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid
SMILESCC=C1C=CC=CC1C(=O)O.CC=C1C=CC=CC1C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C9H10O2.C6H10O4/c2*1-2-7-5-3-4-6-8(7)9(10)11;7-5(8)3-1-2-4-6(9)10/h2*2-6,8H,1H3,(H,10,11);1-4H2,(H,7,8)(H,9,10)
InChIKeyIRXBMTUTAUIJQA-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.24
Rot. Bonds7

About bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid

bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid (PubChem CID 70442974) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid.

Molecular Properties

Compound Namebis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid
PubChem CID70442974
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Namebis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid
SMILESCC=C1C=CC=CC1C(=O)O.CC=C1C=CC=CC1C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C9H10O2.C6H10O4/c2*1-2-7-5-3-4-6-8(7)9(10)11;7-5(8)3-1-2-4-6(9)10/h2*2-6,8H,1H3,(H,10,11);1-4H2,(H,7,8)(H,9,10)
InChIKeyIRXBMTUTAUIJQA-UHFFFAOYSA-N
XLogP4.24
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
5-[2-(4-carboxybutanoyl)cyclopenta-2,4-dien-1-yl]-5-oxopentanoic acid
CID 174341603
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
5-ethylidene-6-methylcyclohexa-1,3-diene
CID 123649762
but-2-ene;octadecanoic acid
CID 174621561
hexanedioic acid;propan-2-one
CID 158520683
methanol;tridecanedioic acid
CID 175511493
nonacosa-21,24,27-trienoic acid
CID 169276996
octacosa-20,23,26-trienoic acid
CID 169277364
henicosa-13,16,19-trienoic acid
CID 169277363
hexanedioic acid;penta-1,3-diene
CID 174652823
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595

Frequently Asked Questions

What is the IUPAC name of bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid?
The IUPAC name of bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid (CID 70442974) is bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid.
What is the SMILES notation for bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid?
The canonical SMILES for bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid is CC=C1C=CC=CC1C(=O)O.CC=C1C=CC=CC1C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid?
The InChIKey is IRXBMTUTAUIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2.C6H10O4/c2*1-2-7-5-3-4-6-8(7)9(10)11;7-5(8)3-1-2-4-6(9)10/h2*2-6,8H,1H3,(H,10,11);1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid?
bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid has a molecular weight of 446.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid is sourced from PubChem (CID 70442974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).