(2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal

C14H21IO2 — CID 135040191

IUPAC(2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal
SMILESC/C(=C\I)C/C(C)=C/C[C@H](O)[C@@H](C)/C=C/C=O
InChIInChI=1S/C14H21IO2/c1-11(9-12(2)10-15)6-7-14(17)13(3)5-4-8-16/h4-6,8,10,13-14,17H,7,9H2,1-3H3/b5-4+,11-6+,12-10+/t13-,14-/m0/s1
InChIKeyQPGQXCFMOKPMPI-XVZWATHPSA-N
MW348.22 g/mol
LogP3.80
Rot. Bonds7

About (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal

(2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal (PubChem CID 135040191) has the molecular formula C14H21IO2 and a molecular weight of 348.22 g/mol. Its IUPAC name is (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal.

Molecular Properties

Compound Name(2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal
PubChem CID135040191
Molecular FormulaC14H21IO2
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Name(2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal
SMILESC/C(=C\I)C/C(C)=C/C[C@H](O)[C@@H](C)/C=C/C=O
InChIInChI=1S/C14H21IO2/c1-11(9-12(2)10-15)6-7-14(17)13(3)5-4-8-16/h4-6,8,10,13-14,17H,7,9H2,1-3H3/b5-4+,11-6+,12-10+/t13-,14-/m0/s1
InChIKeyQPGQXCFMOKPMPI-XVZWATHPSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.80
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal with MolForge

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Related Compounds

(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
(E)-4-iodopent-2-enal
CID 122468439
(Z)-4-hydroxypent-2-enal
CID 89185005
(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal
CID 163428427
(E,2S)-5-iodo-2,4-dimethylpent-4-enal
CID 124658711
(E)-5-methoxy-4-methyloct-2-enal
CID 87291582
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
CID 87960704
(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate
CID 23242989
(E)-1-iodo-2,4-dimethylpent-1-ene
CID 58173205

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal?
The IUPAC name of (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal (CID 135040191) is (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal.
What is the SMILES notation for (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal?
The canonical SMILES for (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal is C/C(=C\I)C/C(C)=C/C[C@H](O)[C@@H](C)/C=C/C=O.
What is the InChIKey of (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal?
The InChIKey is QPGQXCFMOKPMPI-XVZWATHPSA-N. The full InChI is InChI=1S/C14H21IO2/c1-11(9-12(2)10-15)6-7-14(17)13(3)5-4-8-16/h4-6,8,10,13-14,17H,7,9H2,1-3H3/b5-4+,11-6+,12-10+/t13-,14-/m0/s1.
What are the key properties of (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal?
(2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal has a molecular weight of 348.22 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal is sourced from PubChem (CID 135040191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).