(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform

C17H27I3O2 — CID 123242074

IUPAC(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform
SMILESCC(=O)[C@@H](CC#CC[C@H](CC=O)C(C)C)C(C)C.IC(I)I
InChIInChI=1S/C16H26O2.CHI3/c1-12(2)15(10-11-17)8-6-7-9-16(13(3)4)14(5)18;2-1(3)4/h11-13,15-16H,8-10H2,1-5H3;1H/t15-,16+;/m1./s1
InChIKeyQHXZVKFGQSRAPG-RCPFAERMSA-N
MW644.11 g/mol
LogP6.07
Rot. Bonds7

About (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform

(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform (PubChem CID 123242074) has the molecular formula C17H27I3O2 and a molecular weight of 644.11 g/mol. Its IUPAC name is (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform.

Molecular Properties

Compound Name(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform
PubChem CID123242074
Molecular FormulaC17H27I3O2
Molecular Weight644.11 g/mol
Exact Mass643.91
IUPAC Name(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform
SMILESCC(=O)[C@@H](CC#CC[C@H](CC=O)C(C)C)C(C)C.IC(I)I
InChIInChI=1S/C16H26O2.CHI3/c1-12(2)15(10-11-17)8-6-7-9-16(13(3)4)14(5)18;2-1(3)4/h11-13,15-16H,8-10H2,1-5H3;1H/t15-,16+;/m1./s1
InChIKeyQHXZVKFGQSRAPG-RCPFAERMSA-N
XLogP6.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.11
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
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5-hydroxy-3-propan-2-ylhexan-2-one
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CID 177353129
3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal
CID 102082166
butan-2-one;3-methylbutanal
CID 158821469
6-methyl-3-propan-2-ylheptane-2,5-dione
CID 90730918
3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal
CID 163381035
5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform?
The IUPAC name of (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform (CID 123242074) is (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform.
What is the SMILES notation for (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform?
The canonical SMILES for (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform is CC(=O)[C@@H](CC#CC[C@H](CC=O)C(C)C)C(C)C.IC(I)I.
What is the InChIKey of (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform?
The InChIKey is QHXZVKFGQSRAPG-RCPFAERMSA-N. The full InChI is InChI=1S/C16H26O2.CHI3/c1-12(2)15(10-11-17)8-6-7-9-16(13(3)4)14(5)18;2-1(3)4/h11-13,15-16H,8-10H2,1-5H3;1H/t15-,16+;/m1./s1.
What are the key properties of (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform?
(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform has a molecular weight of 644.11 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform is sourced from PubChem (CID 123242074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).