ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate

C16H28O4 — CID 10684486

IUPACethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate
SMILESCCOC(=O)CCCCCC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-4-18-15(17)12-10-8-6-5-7-9-11-14-13-19-16(2,3)20-14/h9,11,14H,4-8,10,12-13H2,1-3H3/b11-9+/t14-/m0/s1
InChIKeyUZPDPXHMXOHWAP-MARXPDLDSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds9

About ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate

ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate (PubChem CID 10684486) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate.

Molecular Properties

Compound Nameethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate
PubChem CID10684486
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate
SMILESCCOC(=O)CCCCCC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-4-18-15(17)12-10-8-6-5-7-9-11-14-13-19-16(2,3)20-14/h9,11,14H,4-8,10,12-13H2,1-3H3/b11-9+/t14-/m0/s1
InChIKeyUZPDPXHMXOHWAP-MARXPDLDSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10Z,12E,14S)-14-[(Z)-pent-2-enyl]-1-oxacyclotetradeca-10,12-dien-2-one
CID 23655270
(4R,5R)-4-cyclohex-2-en-1-yloxy-5-heptyloxolan-2-one
CID 44426425
(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
CID 52943700
methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
CID 162894314
methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate
CID 163017565
methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate
CID 163030925
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 15755905
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate
CID 145011372
Octanoic acid, oct-3-en-2-yl ester
CID 5353146

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate?
The IUPAC name of ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate (CID 10684486) is ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate.
What is the SMILES notation for ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate?
The canonical SMILES for ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate is CCOC(=O)CCCCCC/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate?
The InChIKey is UZPDPXHMXOHWAP-MARXPDLDSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-18-15(17)12-10-8-6-5-7-9-11-14-13-19-16(2,3)20-14/h9,11,14H,4-8,10,12-13H2,1-3H3/b11-9+/t14-/m0/s1.
What are the key properties of ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate?
ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate has a molecular weight of 284.40 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate is sourced from PubChem (CID 10684486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).