2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde

C19H23IO2 — CID 102094190

IUPAC2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
SMILESCO[C@H](C#C/C=C/C#CI)[C@@H]1CCC(C)=C(CC=O)C1(C)C
InChIInChI=1S/C19H23IO2/c1-15-10-11-17(19(2,3)16(15)12-14-21)18(22-4)9-7-5-6-8-13-20/h5-6,14,17-18H,10-12H2,1-4H3/b6-5+/t17-,18+/m0/s1
InChIKeyFEFJQQGWBRAIIT-HQYUYXFKSA-N
MW410.30 g/mol
LogP4.30
Rot. Bonds4

About 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde

2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde (PubChem CID 102094190) has the molecular formula C19H23IO2 and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
PubChem CID102094190
Molecular FormulaC19H23IO2
Molecular Weight410.30 g/mol
Exact Mass410.07
IUPAC Name2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
SMILESCO[C@H](C#C/C=C/C#CI)[C@@H]1CCC(C)=C(CC=O)C1(C)C
InChIInChI=1S/C19H23IO2/c1-15-10-11-17(19(2,3)16(15)12-14-21)18(22-4)9-7-5-6-8-13-20/h5-6,14,17-18H,10-12H2,1-4H3/b6-5+/t17-,18+/m0/s1
InChIKeyFEFJQQGWBRAIIT-HQYUYXFKSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 10514984
(1R)-3-(hydroxymethyl)-2,2,4-trimethylcyclohex-3-en-1-ol
CID 130719581
(1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 132551505
2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde
CID 71414209
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498
3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
CID 71604756
(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 70560844
2-(dimethylamino)-3-methylcyclopent-2-ene-1-carbaldehyde
CID 175086713
2-(2-methylcyclopenten-1-yl)acetaldehyde
CID 155069461
2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde
CID 10888770
10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde
CID 134922617

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The IUPAC name of 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde (CID 102094190) is 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The canonical SMILES for 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde is CO[C@H](C#C/C=C/C#CI)[C@@H]1CCC(C)=C(CC=O)C1(C)C.
What is the InChIKey of 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The InChIKey is FEFJQQGWBRAIIT-HQYUYXFKSA-N. The full InChI is InChI=1S/C19H23IO2/c1-15-10-11-17(19(2,3)16(15)12-14-21)18(22-4)9-7-5-6-8-13-20/h5-6,14,17-18H,10-12H2,1-4H3/b6-5+/t17-,18+/m0/s1.
What are the key properties of 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde has a molecular weight of 410.30 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[(E,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde is sourced from PubChem (CID 102094190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).