(E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal

C9H16O2 — CID 11062635

IUPAC(E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal
SMILESCC(C)[C@@H](O)[C@H](C)/C=C/C=O
InChIInChI=1S/C9H16O2/c1-7(2)9(11)8(3)5-4-6-10/h4-9,11H,1-3H3/b5-4+/t8-,9-/m1/s1
InChIKeyYBVOXZYGSSXYHC-HOMPQPGZSA-N
MW156.23 g/mol
LogP1.39
Rot. Bonds4

About (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal

(E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal (PubChem CID 11062635) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal.

Molecular Properties

Compound Name(E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal
PubChem CID11062635
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name(E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal
SMILESCC(C)[C@@H](O)[C@H](C)/C=C/C=O
InChIInChI=1S/C9H16O2/c1-7(2)9(11)8(3)5-4-6-10/h4-9,11H,1-3H3/b5-4+/t8-,9-/m1/s1
InChIKeyYBVOXZYGSSXYHC-HOMPQPGZSA-N
XLogP1.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.39
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

(S)-8-Oxocitronellyl enol
CID 134822044
(R)-8-oxocitronellyl enol
CID 138911144
(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one
CID 162925209
(+)-5-Hydroxy-(2e)-hexenal
CID 12374437
5-Hydroxyhex-2-enal
CID 54149360
2,4-Diethyl-5-hydroxyoct-2-enal
CID 72236549
4,6-Dimethyl-7-hydroxy-4-nonen-3-one
CID 74068216
(e)-5-Hydroxy-6-methylhept-2-enal
CID 87291038
5-Hydroxy-6-methylhept-2-enal
CID 91355172
(E,4R)-2-fluoro-5-hydroxy-4-methylhex-2-enal
CID 88935992
(E,4R,5S)-2-fluoro-5-hydroxy-4-methylhex-2-enal
CID 126636405
8-Oxocitronellyl enol
CID 139036280

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal?
The IUPAC name of (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal (CID 11062635) is (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal.
What is the SMILES notation for (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal?
The canonical SMILES for (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal is CC(C)[C@@H](O)[C@H](C)/C=C/C=O.
What is the InChIKey of (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal?
The InChIKey is YBVOXZYGSSXYHC-HOMPQPGZSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(11)8(3)5-4-6-10/h4-9,11H,1-3H3/b5-4+/t8-,9-/m1/s1.
What are the key properties of (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal?
(E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal has a molecular weight of 156.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enal is sourced from PubChem (CID 11062635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).