(E,6S)-8-hydroxy-2,6-dimethyloct-2-enal

C10H18O2 — CID 13498516

IUPAC(E,6S)-8-hydroxy-2,6-dimethyloct-2-enal
SMILESC/C(C=O)=C\CC[C@H](C)CCO
InChIInChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5,8-9,11H,3-4,6-7H2,1-2H3/b10-5+/t9-/m0/s1
InChIKeyDQQMOUVABPRNEO-UMYFRRCYSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds6

About (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal

(E,6S)-8-hydroxy-2,6-dimethyloct-2-enal (PubChem CID 13498516) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal.

Molecular Properties

Compound Name(E,6S)-8-hydroxy-2,6-dimethyloct-2-enal
PubChem CID13498516
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E,6S)-8-hydroxy-2,6-dimethyloct-2-enal
SMILESC/C(C=O)=C\CC[C@H](C)CCO
InChIInChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5,8-9,11H,3-4,6-7H2,1-2H3/b10-5+/t9-/m0/s1
InChIKeyDQQMOUVABPRNEO-UMYFRRCYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6R)-8-hydroxy-2,6-dimethyl-2-octenoic acid
CID 10352414
Glandulone C
CID 5317654
(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal
CID 163193701
(6R)-8-hydroxy-2,6-dimethyloct-2-enoic acid
CID 53714840
8-Hydroxy-2,6-dimethyl-oct-2-en-saure
CID 53714841
8-Hydroxy-2,6-dimethyl-2-octenal
CID 71331894
2,4-Diethyl-5-hydroxyoct-2-enal
CID 72236549
(Z,6R)-2-fluoro-8-hydroxy-6-methyloct-2-enal
CID 143719959
(Z)-2-fluoro-8-hydroxy-6-methyloct-2-enal
CID 143719961
(E)-2,4-diethyl-5-hydroxyoct-2-enal
CID 59169069
(2E,4S,5R,6S)-5-hydroxy-2,4,6-trimethylnona-2,8-dienal
CID 60145309
(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enal
CID 101792905

Frequently Asked Questions

What is the IUPAC name of (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal?
The IUPAC name of (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal (CID 13498516) is (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal.
What is the SMILES notation for (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal?
The canonical SMILES for (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal is C/C(C=O)=C\CC[C@H](C)CCO.
What is the InChIKey of (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal?
The InChIKey is DQQMOUVABPRNEO-UMYFRRCYSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5,8-9,11H,3-4,6-7H2,1-2H3/b10-5+/t9-/m0/s1.
What are the key properties of (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal?
(E,6S)-8-hydroxy-2,6-dimethyloct-2-enal has a molecular weight of 170.25 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-8-hydroxy-2,6-dimethyloct-2-enal is sourced from PubChem (CID 13498516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).