(E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal

C13H20O2 — CID 11665627

IUPAC(E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal
SMILESCC1=C(C/C=C/C=O)C(C)(C)CC(O)C1
InChIInChI=1S/C13H20O2/c1-10-8-11(15)9-13(2,3)12(10)6-4-5-7-14/h4-5,7,11,15H,6,8-9H2,1-3H3/b5-4+
InChIKeyANKSAMOZTOUQNL-SNAWJCMRSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds3

About (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal

(E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal (PubChem CID 11665627) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal
PubChem CID11665627
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal
SMILESCC1=C(C/C=C/C=O)C(C)(C)CC(O)C1
InChIInChI=1S/C13H20O2/c1-10-8-11(15)9-13(2,3)12(10)6-4-5-7-14/h4-5,7,11,15H,6,8-9H2,1-3H3/b5-4+
InChIKeyANKSAMOZTOUQNL-SNAWJCMRSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-beta-ionone
CID 5363700
(2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal
CID 9845703
3-Hydroxy-beta-damascone
CID 6420999
(3R)-all-trans-3-hydroxyretinal
CID 25229573
(3R)-hydroxy-beta-ionone
CID 11127505
Reticulataxanthin
CID 131752077
3-Hydroxy-10'-apo-b,y-carotenal
CID 87443544
3-Hydroxysintaxanthin
CID 131751826
(3R)-3-hydroxy-12'-apo-beta-carotenal
CID 11100652
(3S)-all-trans-3-hydroxyretinal
CID 25229572
rac all-trans 4-Hydroxy Retinal
CID 6029647
4-OH-Retinal
CID 14015984

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The IUPAC name of (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal (CID 11665627) is (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal.
What is the SMILES notation for (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The canonical SMILES for (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal is CC1=C(C/C=C/C=O)C(C)(C)CC(O)C1.
What is the InChIKey of (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The InChIKey is ANKSAMOZTOUQNL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-8-11(15)9-13(2,3)12(10)6-4-5-7-14/h4-5,7,11,15H,6,8-9H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
(E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal has a molecular weight of 208.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-enal is sourced from PubChem (CID 11665627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).