dimethyl tetradecanedioate;tetradecanedioic acid

C30H56O8 — CID 175922218

IUPACdimethyl tetradecanedioate;tetradecanedioic acid
SMILESCOC(=O)CCCCCCCCCCCCC(=O)OC.O=C(O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4.C14H26O4/c1-19-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)20-2;15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h3-14H2,1-2H3;1-12H2,(H,15,16)(H,17,18)
InChIKeyOWULFFZKWCWQOU-UHFFFAOYSA-N
MW544.77 g/mol
LogP7.85
Rot. Bonds26

About dimethyl tetradecanedioate;tetradecanedioic acid

dimethyl tetradecanedioate;tetradecanedioic acid (PubChem CID 175922218) has the molecular formula C30H56O8 and a molecular weight of 544.77 g/mol. Its IUPAC name is dimethyl tetradecanedioate;tetradecanedioic acid.

Molecular Properties

Compound Namedimethyl tetradecanedioate;tetradecanedioic acid
PubChem CID175922218
Molecular FormulaC30H56O8
Molecular Weight544.77 g/mol
Exact Mass544.40
IUPAC Namedimethyl tetradecanedioate;tetradecanedioic acid
SMILESCOC(=O)CCCCCCCCCCCCC(=O)OC.O=C(O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4.C14H26O4/c1-19-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)20-2;15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h3-14H2,1-2H3;1-12H2,(H,15,16)(H,17,18)
InChIKeyOWULFFZKWCWQOU-UHFFFAOYSA-N
XLogP7.85
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
dimethyl hexanedioate;molecular hydrogen
CID 173272620
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
dimethyl butanedioate;hexanoic acid
CID 174884800
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of dimethyl tetradecanedioate;tetradecanedioic acid?
The IUPAC name of dimethyl tetradecanedioate;tetradecanedioic acid (CID 175922218) is dimethyl tetradecanedioate;tetradecanedioic acid.
What is the SMILES notation for dimethyl tetradecanedioate;tetradecanedioic acid?
The canonical SMILES for dimethyl tetradecanedioate;tetradecanedioic acid is COC(=O)CCCCCCCCCCCCC(=O)OC.O=C(O)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of dimethyl tetradecanedioate;tetradecanedioic acid?
The InChIKey is OWULFFZKWCWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.C14H26O4/c1-19-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)20-2;15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h3-14H2,1-2H3;1-12H2,(H,15,16)(H,17,18).
What are the key properties of dimethyl tetradecanedioate;tetradecanedioic acid?
dimethyl tetradecanedioate;tetradecanedioic acid has a molecular weight of 544.77 g/mol, XLogP of 7.85, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tetradecanedioate;tetradecanedioic acid is sourced from PubChem (CID 175922218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).