bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate

C22H38O6 — CID 134992148

IUPACbis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
SMILESCC(C)=CCCC(C)COC(=O)C(O)C(O)C(=O)OCC(C)CCC=C(C)C
InChIInChI=1S/C22H38O6/c1-15(2)9-7-11-17(5)13-27-21(25)19(23)20(24)22(26)28-14-18(6)12-8-10-16(3)4/h9-10,17-20,23-24H,7-8,11-14H2,1-6H3
InChIKeyUFULCEHOIFRDNC-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.56
Rot. Bonds13

About bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate

bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate (PubChem CID 134992148) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
PubChem CID134992148
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namebis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
SMILESCC(C)=CCCC(C)COC(=O)C(O)C(O)C(=O)OCC(C)CCC=C(C)C
InChIInChI=1S/C22H38O6/c1-15(2)9-7-11-17(5)13-27-21(25)19(23)20(24)22(26)28-14-18(6)12-8-10-16(3)4/h9-10,17-20,23-24H,7-8,11-14H2,1-6H3
InChIKeyUFULCEHOIFRDNC-UHFFFAOYSA-N
XLogP3.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate
CID 166505129
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
(2R)-2,6-dimethylhept-5-en-1-amine
CID 163211564
2,6,10,13-tetramethyltetradec-2-ene
CID 58292520
bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 158174482
2,6-dimethylhept-5-enoxy(triethyl)silane
CID 86242000
ethyl N-(4,8-dimethylnon-7-enyl)carbamate
CID 89346957
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
2,6,10-trimethylundec-2-ene
CID 14805750

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate (CID 134992148) is bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate is CC(C)=CCCC(C)COC(=O)C(O)C(O)C(=O)OCC(C)CCC=C(C)C.
What is the InChIKey of bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate?
The InChIKey is UFULCEHOIFRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-15(2)9-7-11-17(5)13-27-21(25)19(23)20(24)22(26)28-14-18(6)12-8-10-16(3)4/h9-10,17-20,23-24H,7-8,11-14H2,1-6H3.
What are the key properties of bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate?
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate has a molecular weight of 398.54 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 134992148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).