[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate

C13H21IO3 — CID 23242989

IUPAC[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@@H](O)[C@H](C)/C=C/I
InChIInChI=1S/C13H21IO3/c1-10(7-9-17-12(3)15)4-5-13(16)11(2)6-8-14/h6-8,11,13,16H,4-5,9H2,1-3H3/b8-6+,10-7-/t11-,13-/m1/s1
InChIKeyVBJUDAXFXAGGSA-GIOXMVKKSA-N
MW352.21 g/mol
LogP3.22
Rot. Bonds7

About [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate

[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate (PubChem CID 23242989) has the molecular formula C13H21IO3 and a molecular weight of 352.21 g/mol. Its IUPAC name is [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate.

Molecular Properties

Compound Name[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate
PubChem CID23242989
Molecular FormulaC13H21IO3
Molecular Weight352.21 g/mol
Exact Mass352.05
IUPAC Name[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@@H](O)[C@H](C)/C=C/I
InChIInChI=1S/C13H21IO3/c1-10(7-9-17-12(3)15)4-5-13(16)11(2)6-8-14/h6-8,11,13,16H,4-5,9H2,1-3H3/b8-6+,10-7-/t11-,13-/m1/s1
InChIKeyVBJUDAXFXAGGSA-GIOXMVKKSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
3-methylbut-2-enyl acetate
CID 87304509
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169

Frequently Asked Questions

What is the IUPAC name of [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate?
The IUPAC name of [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate (CID 23242989) is [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate.
What is the SMILES notation for [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate?
The canonical SMILES for [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate is CC(=O)OC/C=C(/C)CC[C@@H](O)[C@H](C)/C=C/I.
What is the InChIKey of [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate?
The InChIKey is VBJUDAXFXAGGSA-GIOXMVKKSA-N. The full InChI is InChI=1S/C13H21IO3/c1-10(7-9-17-12(3)15)4-5-13(16)11(2)6-8-14/h6-8,11,13,16H,4-5,9H2,1-3H3/b8-6+,10-7-/t11-,13-/m1/s1.
What are the key properties of [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate?
[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate has a molecular weight of 352.21 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate is sourced from PubChem (CID 23242989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).