(2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal

C13H22O3 — CID 177495119

IUPAC(2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal
SMILESC=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)[C@@H](C)C=O
InChIInChI=1S/C13H22O3/c1-5-9(2)6-7-12(15)11(4)13(16)10(3)8-14/h5,8-12,15H,1,6-7H2,2-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyHLGJINVWXLSTNT-NOOOWODRSA-N
MW226.32 g/mol
LogP1.99
Rot. Bonds8

About (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal

(2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal (PubChem CID 177495119) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal.

Molecular Properties

Compound Name(2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal
PubChem CID177495119
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal
SMILESC=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)[C@@H](C)C=O
InChIInChI=1S/C13H22O3/c1-5-9(2)6-7-12(15)11(4)13(16)10(3)8-14/h5,8-12,15H,1,6-7H2,2-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyHLGJINVWXLSTNT-NOOOWODRSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one
CID 134993126
(1R)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
CID 145945168
(4R,10R)-10-hydroxy-4-methylundec-1-en-6-one
CID 102243091
2-(1-Hydroxydodecyl)-3-oxohexadec-9-enal
CID 53795751
2-(1-Hydroxyoctyl)-3-oxotetradec-11-enal
CID 54271782
1-[(1R,3Z,8S)-8-hydroxycyclooct-3-en-1-yl]ethanone
CID 58606484
(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one
CID 58606488
(6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione
CID 58795464
(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal
CID 59076121
(4R)-5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 59990587

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal?
The IUPAC name of (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal (CID 177495119) is (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal.
What is the SMILES notation for (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal?
The canonical SMILES for (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal is C=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)[C@@H](C)C=O.
What is the InChIKey of (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal?
The InChIKey is HLGJINVWXLSTNT-NOOOWODRSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-9(2)6-7-12(15)11(4)13(16)10(3)8-14/h5,8-12,15H,1,6-7H2,2-4H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal?
(2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal has a molecular weight of 226.32 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,8S)-5-hydroxy-2,4,8-trimethyl-3-oxodec-9-enal is sourced from PubChem (CID 177495119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).