(E,3R)-1-iodo-3-methylhept-1-en-5-yne

C8H11I — CID 59125861

IUPAC(E,3R)-1-iodo-3-methylhept-1-en-5-yne
SMILESCC#CC[C@@H](C)/C=C/I
InChIInChI=1S/C8H11I/c1-3-4-5-8(2)6-7-9/h6-8H,5H2,1-2H3/b7-6+/t8-/m1/s1
InChIKeyBVPFVUBRRAKSFH-HYDMIIDASA-N
MW234.08 g/mol
LogP2.98
Rot. Bonds2

About (E,3R)-1-iodo-3-methylhept-1-en-5-yne

(E,3R)-1-iodo-3-methylhept-1-en-5-yne (PubChem CID 59125861) has the molecular formula C8H11I and a molecular weight of 234.08 g/mol. Its IUPAC name is (E,3R)-1-iodo-3-methylhept-1-en-5-yne.

Molecular Properties

Compound Name(E,3R)-1-iodo-3-methylhept-1-en-5-yne
PubChem CID59125861
Molecular FormulaC8H11I
Molecular Weight234.08 g/mol
Exact Mass233.99
IUPAC Name(E,3R)-1-iodo-3-methylhept-1-en-5-yne
SMILESCC#CC[C@@H](C)/C=C/I
InChIInChI=1S/C8H11I/c1-3-4-5-8(2)6-7-9/h6-8H,5H2,1-2H3/b7-6+/t8-/m1/s1
InChIKeyBVPFVUBRRAKSFH-HYDMIIDASA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-(iodomethylidene)oct-1-en-6-yne
CID 15778096
4-Vinylhept-1-en-5-in
CID 53910746
3,7-Dimethyloct-1-en-5-yne
CID 123774344
5-Iodo-4-methylpent-1-ene
CID 14704749
(E,3S)-1-iodo-3-methylpent-1-ene
CID 24773193
(4S)-5-iodo-4-methylpent-1-ene
CID 101059144
(3S)-5-iodo-3-methylpent-1-ene
CID 130996747
(3R)-5-iodo-3-methylpent-1-ene
CID 131162350
(4S)-5-iodo-4-methylpent-1-ene
CID 162410621
(E)-1-iodo-4-methylpent-1-ene
CID 11447141
(Z)-1-iodo-4-methylpent-1-ene
CID 21580373
5-Iodo-3-methylpent-1-ene
CID 14062848

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-iodo-3-methylhept-1-en-5-yne?
The IUPAC name of (E,3R)-1-iodo-3-methylhept-1-en-5-yne (CID 59125861) is (E,3R)-1-iodo-3-methylhept-1-en-5-yne.
What is the SMILES notation for (E,3R)-1-iodo-3-methylhept-1-en-5-yne?
The canonical SMILES for (E,3R)-1-iodo-3-methylhept-1-en-5-yne is CC#CC[C@@H](C)/C=C/I.
What is the InChIKey of (E,3R)-1-iodo-3-methylhept-1-en-5-yne?
The InChIKey is BVPFVUBRRAKSFH-HYDMIIDASA-N. The full InChI is InChI=1S/C8H11I/c1-3-4-5-8(2)6-7-9/h6-8H,5H2,1-2H3/b7-6+/t8-/m1/s1.
What are the key properties of (E,3R)-1-iodo-3-methylhept-1-en-5-yne?
(E,3R)-1-iodo-3-methylhept-1-en-5-yne has a molecular weight of 234.08 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-iodo-3-methylhept-1-en-5-yne is sourced from PubChem (CID 59125861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).