(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde

C10H16O — CID 7373245

IUPAC(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C[C@H](C)[C@@H](C=O)[C@@H](C)C1
InChIInChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyYJSUCBQWLKRPDL-LPEHRKFASA-N
MW152.24 g/mol
LogP2.42
Rot. Bonds1

About (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde

(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 7373245) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID7373245
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C[C@H](C)[C@@H](C=O)[C@@H](C)C1
InChIInChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyYJSUCBQWLKRPDL-LPEHRKFASA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 133065506
(1R,5R,6S)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966124
(1R,5R,6R)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966126
1,3,4,5-tetramethylcyclohexene
CID 12751050
(Z)-N-(1,2,4-triazol-4-yl)-1-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methanimine
CID 11880718
trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde
CID 14243904
trimethyl-[[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
CID 11891418
(1R,5R)-3,5-dimethylcyclohex-3-ene-1-carbaldehyde
CID 76969259
(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile
CID 11899238
N,N-dimethyl-1-[(1S,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 98157758
N,N-dimethyl-1-[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 40543075
methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
CID 15278415

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde (CID 7373245) is (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde is CC1=C[C@H](C)[C@@H](C=O)[C@@H](C)C1.
What is the InChIKey of (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is YJSUCBQWLKRPDL-LPEHRKFASA-N. The full InChI is InChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3/t8-,9-,10+/m0/s1.
What are the key properties of (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 152.24 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 7373245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).