(E)-2,4-diethyl-5-hydroxyoct-2-enal

C12H22O2 — CID 59169069

IUPAC(E)-2,4-diethyl-5-hydroxyoct-2-enal
SMILESCCCC(O)C(/C=C(/C=O)CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-12(14)11(6-3)8-10(5-2)9-13/h8-9,11-12,14H,4-7H2,1-3H3/b10-8+
InChIKeyACBBOQQUVUDDSA-CSKARUKUSA-N
MW198.31 g/mol
LogP2.71
Rot. Bonds7

About (E)-2,4-diethyl-5-hydroxyoct-2-enal

(E)-2,4-diethyl-5-hydroxyoct-2-enal (PubChem CID 59169069) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-2,4-diethyl-5-hydroxyoct-2-enal.

Molecular Properties

Compound Name(E)-2,4-diethyl-5-hydroxyoct-2-enal
PubChem CID59169069
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-2,4-diethyl-5-hydroxyoct-2-enal
SMILESCCCC(O)C(/C=C(/C=O)CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-12(14)11(6-3)8-10(5-2)9-13/h8-9,11-12,14H,4-7H2,1-3H3/b10-8+
InChIKeyACBBOQQUVUDDSA-CSKARUKUSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.71
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

6-Hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 66963260
(5E,10E)-14-hydroxy-2,6,10-trimethylpentadeca-5,10-dien-4-one
CID 23426807
2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385
Glandulone C
CID 5317654
(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde
CID 10799480
Pestalotiotone B
CID 139591228
(5E,10E,14S)-14-hydroxy-2,6,10-trimethylpentadeca-5,10-dien-4-one
CID 162850566
(5Z,10E,14S)-14-hydroxy-2,6,10-trimethylpentadeca-5,10-dien-4-one
CID 162850567
(E,6S)-6-[(6S)-6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]-2-methylhept-2-enal
CID 163193701
Truncatenone
CID 170988528
(4S,5E)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
CID 117990539
(5r,6s)-6-Hydroxy-5-isopropenyl-2-methylcyclohex-2-en-1-one
CID 53261212

Frequently Asked Questions

What is the IUPAC name of (E)-2,4-diethyl-5-hydroxyoct-2-enal?
The IUPAC name of (E)-2,4-diethyl-5-hydroxyoct-2-enal (CID 59169069) is (E)-2,4-diethyl-5-hydroxyoct-2-enal.
What is the SMILES notation for (E)-2,4-diethyl-5-hydroxyoct-2-enal?
The canonical SMILES for (E)-2,4-diethyl-5-hydroxyoct-2-enal is CCCC(O)C(/C=C(/C=O)CC)CC.
What is the InChIKey of (E)-2,4-diethyl-5-hydroxyoct-2-enal?
The InChIKey is ACBBOQQUVUDDSA-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-12(14)11(6-3)8-10(5-2)9-13/h8-9,11-12,14H,4-7H2,1-3H3/b10-8+.
What are the key properties of (E)-2,4-diethyl-5-hydroxyoct-2-enal?
(E)-2,4-diethyl-5-hydroxyoct-2-enal has a molecular weight of 198.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4-diethyl-5-hydroxyoct-2-enal is sourced from PubChem (CID 59169069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).