4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

C10H16O2 — CID 13374320

IUPAC4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)CC(O)C1
InChIInChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3
InChIKeySWPMTVXRLXPNDP-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds1

About 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde (PubChem CID 13374320) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID13374320
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)CC(O)C1
InChIInChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3
InChIKeySWPMTVXRLXPNDP-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-beta-damascone
CID 6420999
Hydroxy-beta-cyclocitral
CID 25201359
Crocusatin K
CID 641786
2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
Crocusatin J
CID 11183031
Robinlin
CID 10397832
4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
CID 10878432
1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
CID 10921468
3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 14086374
7,8-Dehydronorbotryal
CID 102034774
3-Hydroxy-2,6,6-trimethyl-1-cyclohexenecarboxaldehyde
CID 3017171
1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 92564

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde (CID 13374320) is 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)(C)CC(O)C1.
What is the InChIKey of 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is SWPMTVXRLXPNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 13374320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).