2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde

C8H12O4 — CID 134400663

IUPAC2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde
SMILESO=CCC1C(O)C=C(O)CC1O
InChIInChI=1S/C8H12O4/c9-2-1-6-7(11)3-5(10)4-8(6)12/h2-3,6-8,10-12H,1,4H2
InChIKeyLDZZKYOJJREQJI-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.24
Rot. Bonds2

About 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde

2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde (PubChem CID 134400663) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde
PubChem CID134400663
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde
SMILESO=CCC1C(O)C=C(O)CC1O
InChIInChI=1S/C8H12O4/c9-2-1-6-7(11)3-5(10)4-8(6)12/h2-3,6-8,10-12H,1,4H2
InChIKeyLDZZKYOJJREQJI-UHFFFAOYSA-N
XLogP-0.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,5R)-2-ethyl-5-hydroxycyclopentyl]acetaldehyde
CID 88715600
2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 59748043
CID 89324535
CID 89324535
2-[(1R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
CID 89350580
2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
CID 89350582
2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde
CID 117069897
(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde
CID 89165205
2-(8-bicyclo[5.1.0]octanyl)acetaldehyde
CID 84649680
2,4-dihydroxycyclopent-3-en-1-one
CID 70552067
2-(5,6-dichloro-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde
CID 19036426
2-(4-chloro-2,3-dihydro-1H-inden-2-yl)acetaldehyde
CID 105448649
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
CID 22822598

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde?
The IUPAC name of 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde (CID 134400663) is 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde is O=CCC1C(O)C=C(O)CC1O.
What is the InChIKey of 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde?
The InChIKey is LDZZKYOJJREQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-2-1-6-7(11)3-5(10)4-8(6)12/h2-3,6-8,10-12H,1,4H2.
What are the key properties of 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde?
2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde has a molecular weight of 172.18 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trihydroxycyclohex-3-en-1-yl)acetaldehyde is sourced from PubChem (CID 134400663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).