tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate

C12H19IO2 — CID 102235083

IUPACtert-butyl (E)-7-iodo-4-methylidenehept-6-enoate
SMILESC=C(C/C=C/I)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H19IO2/c1-10(6-5-9-13)7-8-11(14)15-12(2,3)4/h5,9H,1,6-8H2,2-4H3/b9-5+
InChIKeyHYQKEYNNDWISNS-WEVVVXLNSA-N
MW322.19 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate

tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate (PubChem CID 102235083) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate.

Molecular Properties

Compound Nametert-butyl (E)-7-iodo-4-methylidenehept-6-enoate
PubChem CID102235083
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Nametert-butyl (E)-7-iodo-4-methylidenehept-6-enoate
SMILESC=C(C/C=C/I)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H19IO2/c1-10(6-5-9-13)7-8-11(14)15-12(2,3)4/h5,9H,1,6-8H2,2-4H3/b9-5+
InChIKeyHYQKEYNNDWISNS-WEVVVXLNSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl hex-4-enoate
CID 86102608
ditert-butyl pentanedioate
CID 3016405
hydroxy-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]-oxophosphanium
CID 71368925
tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate
CID 158207133
tert-butyl 4-(dimethylamino)-4-oxobutanoate
CID 106706987
tert-butyl hex-3-enoate
CID 147801366
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
tert-butyl (5Z)-nona-5,8-dienoate
CID 130346489
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate?
The IUPAC name of tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate (CID 102235083) is tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate.
What is the SMILES notation for tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate?
The canonical SMILES for tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate is C=C(C/C=C/I)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate?
The InChIKey is HYQKEYNNDWISNS-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H19IO2/c1-10(6-5-9-13)7-8-11(14)15-12(2,3)4/h5,9H,1,6-8H2,2-4H3/b9-5+.
What are the key properties of tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate?
tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate has a molecular weight of 322.19 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-7-iodo-4-methylidenehept-6-enoate is sourced from PubChem (CID 102235083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).