dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate

C19H36O5 — CID 59660139

IUPACdimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
SMILESCOC(=O)C(C)(C)CCCCC(O)CCCCC(C)(C)C(=O)OC
InChIInChI=1S/C19H36O5/c1-18(2,16(21)23-5)13-9-7-11-15(20)12-8-10-14-19(3,4)17(22)24-6/h15,20H,7-14H2,1-6H3
InChIKeyGKFBMMLZLROHRR-UHFFFAOYSA-N
MW344.49 g/mol
LogP3.87
Rot. Bonds12

About dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate

dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate (PubChem CID 59660139) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate.

Molecular Properties

Compound Namedimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
PubChem CID59660139
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Namedimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
SMILESCOC(=O)C(C)(C)CCCCC(O)CCCCC(C)(C)C(=O)OC
InChIInChI=1S/C19H36O5/c1-18(2,16(21)23-5)13-9-7-11-15(20)12-8-10-14-19(3,4)17(22)24-6/h15,20H,7-14H2,1-6H3
InChIKeyGKFBMMLZLROHRR-UHFFFAOYSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate
CID 58937928
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 2,2-dimethyl-5-propan-2-yloxypentanoate
CID 59323556
N,N'-dicyano-7-hydroxy-2,2,12,12-tetramethyltridecanediamide
CID 59660127
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid
CID 150687006
bis[2-(dioctylamino)ethyl] 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321458
7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal
CID 58097527

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate?
The IUPAC name of dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate (CID 59660139) is dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate.
What is the SMILES notation for dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate?
The canonical SMILES for dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate is COC(=O)C(C)(C)CCCCC(O)CCCCC(C)(C)C(=O)OC.
What is the InChIKey of dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate?
The InChIKey is GKFBMMLZLROHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-18(2,16(21)23-5)13-9-7-11-15(20)12-8-10-14-19(3,4)17(22)24-6/h15,20H,7-14H2,1-6H3.
What are the key properties of dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate?
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate has a molecular weight of 344.49 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate is sourced from PubChem (CID 59660139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).