ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate

C16H30O4 — CID 10755658

IUPACethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate
SMILESCCOC(=O)CCCCCCCC[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H30O4/c1-4-18-15(17)12-10-8-6-5-7-9-11-14-13-19-16(2,3)20-14/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyICKYULYONLOLRW-AWEZNQCLSA-N
MW286.41 g/mol
LogP3.82
Rot. Bonds10

About ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate

ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate (PubChem CID 10755658) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate.

Molecular Properties

Compound Nameethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate
PubChem CID10755658
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Nameethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate
SMILESCCOC(=O)CCCCCCCC[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H30O4/c1-4-18-15(17)12-10-8-6-5-7-9-11-14-13-19-16(2,3)20-14/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyICKYULYONLOLRW-AWEZNQCLSA-N
XLogP3.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.82
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 ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate?
The IUPAC name of ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate (CID 10755658) is ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate.
What is the SMILES notation for ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate?
The canonical SMILES for ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate is CCOC(=O)CCCCCCCC[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate?
The InChIKey is ICKYULYONLOLRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-18-15(17)12-10-8-6-5-7-9-11-14-13-19-16(2,3)20-14/h14H,4-13H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate?
ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate has a molecular weight of 286.41 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]nonanoate is sourced from PubChem (CID 10755658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).