(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal

C15H28O3 — CID 142140821

IUPAC(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal
SMILESCC(C)C(C=O)C(O)C(O)C(C)/C=C/C(C)(C)C
InChIInChI=1S/C15H28O3/c1-10(2)12(9-16)14(18)13(17)11(3)7-8-15(4,5)6/h7-14,17-18H,1-6H3/b8-7+
InChIKeyFHDZYKDZVAADQD-BQYQJAHWSA-N
MW256.39 g/mol
LogP2.42
Rot. Bonds6

About (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal

(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal (PubChem CID 142140821) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal.

Molecular Properties

Compound Name(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal
PubChem CID142140821
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal
SMILESCC(C)C(C=O)C(O)C(O)C(C)/C=C/C(C)(C)C
InChIInChI=1S/C15H28O3/c1-10(2)12(9-16)14(18)13(17)11(3)7-8-15(4,5)6/h7-14,17-18H,1-6H3/b8-7+
InChIKeyFHDZYKDZVAADQD-BQYQJAHWSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2,4-dimethyl-3-oxopentanedial
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2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
CID 87848931
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
(2R,3S)-2-hydroxy-3-methylbutanedial
CID 130749047
methane;3-methylbutan-2-ol;2-methylpropanal
CID 157103655
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
(Z)-1,1-difluoro-4,4-dimethylpent-2-ene
CID 176724979
(5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal
CID 91417184
acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
CID 157483617

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal?
The IUPAC name of (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal (CID 142140821) is (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal.
What is the SMILES notation for (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal?
The canonical SMILES for (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal is CC(C)C(C=O)C(O)C(O)C(C)/C=C/C(C)(C)C.
What is the InChIKey of (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal?
The InChIKey is FHDZYKDZVAADQD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H28O3/c1-10(2)12(9-16)14(18)13(17)11(3)7-8-15(4,5)6/h7-14,17-18H,1-6H3/b8-7+.
What are the key properties of (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal?
(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal has a molecular weight of 256.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal is sourced from PubChem (CID 142140821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).