ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate

C14H23IO4 — CID 10249303

IUPACethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate
SMILESCCOC(=O)/C(=C/[C@H]1COC(C)(C)O1)CCCCI
InChIInChI=1S/C14H23IO4/c1-4-17-13(16)11(7-5-6-8-15)9-12-10-18-14(2,3)19-12/h9,12H,4-8,10H2,1-3H3/b11-9+/t12-/m0/s1
InChIKeyKMPGRTDXUGNCRF-ZKQHCESOSA-N
MW382.24 g/mol
LogP3.23
Rot. Bonds7

About ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate

ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate (PubChem CID 10249303) has the molecular formula C14H23IO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate
PubChem CID10249303
Molecular FormulaC14H23IO4
Molecular Weight382.24 g/mol
Exact Mass382.06
IUPAC Nameethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate
SMILESCCOC(=O)/C(=C/[C@H]1COC(C)(C)O1)CCCCI
InChIInChI=1S/C14H23IO4/c1-4-17-13(16)11(7-5-6-8-15)9-12-10-18-14(2,3)19-12/h9,12H,4-8,10H2,1-3H3/b11-9+/t12-/m0/s1
InChIKeyKMPGRTDXUGNCRF-ZKQHCESOSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate with MolForge

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Related Compounds

Caucanolide D
CID 11653667
2-[2-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 162847286
6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate
CID 11386070
2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one
CID 11718390
methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate
CID 13296490
ethyl (2E)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
CID 49857663
ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate
CID 134974351
(2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one
CID 155929624
5,5-Dibutoxy-3-butylfuran-2-one
CID 10469128
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
Methyl 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 12854654
2-(2-Methylprop-2-enoyloxy)ethyl 2-methyl-4-(oxolan-2-yl)but-2-enoate
CID 56992120

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate?
The IUPAC name of ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate (CID 10249303) is ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate.
What is the SMILES notation for ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate?
The canonical SMILES for ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate is CCOC(=O)/C(=C/[C@H]1COC(C)(C)O1)CCCCI.
What is the InChIKey of ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate?
The InChIKey is KMPGRTDXUGNCRF-ZKQHCESOSA-N. The full InChI is InChI=1S/C14H23IO4/c1-4-17-13(16)11(7-5-6-8-15)9-12-10-18-14(2,3)19-12/h9,12H,4-8,10H2,1-3H3/b11-9+/t12-/m0/s1.
What are the key properties of ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate?
ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate has a molecular weight of 382.24 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate is sourced from PubChem (CID 10249303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).