(4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene

C15H25IO — CID 10860979

IUPAC(4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene
SMILESC=CC[C@H](COC(=C)CCCC(=C)I)C(C)C
InChIInChI=1S/C15H25IO/c1-6-8-15(12(2)3)11-17-14(5)10-7-9-13(4)16/h6,12,15H,1,4-5,7-11H2,2-3H3/t15-/m1/s1
InChIKeyLLSMNXKCYBWSOY-OAHLLOKOSA-N
MW348.27 g/mol
LogP5.48
Rot. Bonds10

About (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene

(4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene (PubChem CID 10860979) has the molecular formula C15H25IO and a molecular weight of 348.27 g/mol. Its IUPAC name is (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene.

Molecular Properties

Compound Name(4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene
PubChem CID10860979
Molecular FormulaC15H25IO
Molecular Weight348.27 g/mol
Exact Mass348.10
IUPAC Name(4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene
SMILESC=CC[C@H](COC(=C)CCCC(=C)I)C(C)C
InChIInChI=1S/C15H25IO/c1-6-8-15(12(2)3)11-17-14(5)10-7-9-13(4)16/h6,12,15H,1,4-5,7-11H2,2-3H3/t15-/m1/s1
InChIKeyLLSMNXKCYBWSOY-OAHLLOKOSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene?
The IUPAC name of (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene (CID 10860979) is (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene.
What is the SMILES notation for (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene?
The canonical SMILES for (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene is C=CC[C@H](COC(=C)CCCC(=C)I)C(C)C.
What is the InChIKey of (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene?
The InChIKey is LLSMNXKCYBWSOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H25IO/c1-6-8-15(12(2)3)11-17-14(5)10-7-9-13(4)16/h6,12,15H,1,4-5,7-11H2,2-3H3/t15-/m1/s1.
What are the key properties of (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene?
(4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene has a molecular weight of 348.27 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-iodohepta-1,6-dien-2-yloxymethyl)-5-methylhex-1-ene is sourced from PubChem (CID 10860979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).