dimethyl (2S)-2-tetradecylnonanedioate

C25H48O4 — CID 98231179

IUPACdimethyl (2S)-2-tetradecylnonanedioate
SMILESCCCCCCCCCCCCCC[C@@H](CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25(27)29-3)21-18-15-16-19-22-24(26)28-2/h23H,4-22H2,1-3H3/t23-/m0/s1
InChIKeyUUFMVVDMEZDMBI-QHCPKHFHSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds21

About dimethyl (2S)-2-tetradecylnonanedioate

dimethyl (2S)-2-tetradecylnonanedioate (PubChem CID 98231179) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dimethyl (2S)-2-tetradecylnonanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-tetradecylnonanedioate
PubChem CID98231179
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedimethyl (2S)-2-tetradecylnonanedioate
SMILESCCCCCCCCCCCCCC[C@@H](CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25(27)29-3)21-18-15-16-19-22-24(26)28-2/h23H,4-22H2,1-3H3/t23-/m0/s1
InChIKeyUUFMVVDMEZDMBI-QHCPKHFHSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-tetradecylnonanedioate?
The IUPAC name of dimethyl (2S)-2-tetradecylnonanedioate (CID 98231179) is dimethyl (2S)-2-tetradecylnonanedioate.
What is the SMILES notation for dimethyl (2S)-2-tetradecylnonanedioate?
The canonical SMILES for dimethyl (2S)-2-tetradecylnonanedioate is CCCCCCCCCCCCCC[C@@H](CCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-tetradecylnonanedioate?
The InChIKey is UUFMVVDMEZDMBI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25(27)29-3)21-18-15-16-19-22-24(26)28-2/h23H,4-22H2,1-3H3/t23-/m0/s1.
What are the key properties of dimethyl (2S)-2-tetradecylnonanedioate?
dimethyl (2S)-2-tetradecylnonanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-tetradecylnonanedioate is sourced from PubChem (CID 98231179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).