hexanedioic acid;2,6,6-trimethylhept-2-enoic acid

C16H28O6 — CID 88667557

IUPAChexanedioic acid;2,6,6-trimethylhept-2-enoic acid
SMILESCC(=CCCC(C)(C)C)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C10H18O2.C6H10O4/c1-8(9(11)12)6-5-7-10(2,3)4;7-5(8)3-1-2-4-6(9)10/h6H,5,7H2,1-4H3,(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyMVBSOORFWDQQNK-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.56
Rot. Bonds8

About hexanedioic acid;2,6,6-trimethylhept-2-enoic acid

hexanedioic acid;2,6,6-trimethylhept-2-enoic acid (PubChem CID 88667557) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is hexanedioic acid;2,6,6-trimethylhept-2-enoic acid.

Molecular Properties

Compound Namehexanedioic acid;2,6,6-trimethylhept-2-enoic acid
PubChem CID88667557
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namehexanedioic acid;2,6,6-trimethylhept-2-enoic acid
SMILESCC(=CCCC(C)(C)C)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C10H18O2.C6H10O4/c1-8(9(11)12)6-5-7-10(2,3)4;7-5(8)3-1-2-4-6(9)10/h6H,5,7H2,1-4H3,(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyMVBSOORFWDQQNK-UHFFFAOYSA-N
XLogP3.56
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze hexanedioic acid;2,6,6-trimethylhept-2-enoic 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

(E)-2-methylnon-2-enedioic acid
CID 87072449
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
(Z)-2-methylbut-2-enedioic acid;pentanedioic acid
CID 175143944
6,6,6-trimethoxy-2-methylhex-2-enoic acid
CID 56999960
2-methyl-6-oxohept-2-enoic acid
CID 85419897

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2,6,6-trimethylhept-2-enoic acid?
The IUPAC name of hexanedioic acid;2,6,6-trimethylhept-2-enoic acid (CID 88667557) is hexanedioic acid;2,6,6-trimethylhept-2-enoic acid.
What is the SMILES notation for hexanedioic acid;2,6,6-trimethylhept-2-enoic acid?
The canonical SMILES for hexanedioic acid;2,6,6-trimethylhept-2-enoic acid is CC(=CCCC(C)(C)C)C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;2,6,6-trimethylhept-2-enoic acid?
The InChIKey is MVBSOORFWDQQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C6H10O4/c1-8(9(11)12)6-5-7-10(2,3)4;7-5(8)3-1-2-4-6(9)10/h6H,5,7H2,1-4H3,(H,11,12);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;2,6,6-trimethylhept-2-enoic acid?
hexanedioic acid;2,6,6-trimethylhept-2-enoic acid has a molecular weight of 316.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2,6,6-trimethylhept-2-enoic acid is sourced from PubChem (CID 88667557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).