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

C10H16O — CID 7077317

IUPAC(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(C)C[C@H](C=O)[C@@H](C)C1
InChIInChI=1S/C10H16O/c1-7-4-9(3)10(6-11)5-8(7)2/h6,9-10H,4-5H2,1-3H3/t9-,10+/m0/s1
InChIKeyBJCRWNCKQBPGHU-VHSXEESVSA-N
MW152.24 g/mol
LogP2.57
Rot. Bonds1

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

(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 7077317) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID7077317
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(C)C[C@H](C=O)[C@@H](C)C1
InChIInChI=1S/C10H16O/c1-7-4-9(3)10(6-11)5-8(7)2/h6,9-10H,4-5H2,1-3H3/t9-,10+/m0/s1
InChIKeyBJCRWNCKQBPGHU-VHSXEESVSA-N
XLogP2.57
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 ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde (CID 7077317) is (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde is CC1=C(C)C[C@H](C=O)[C@@H](C)C1.
What is the InChIKey of (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is BJCRWNCKQBPGHU-VHSXEESVSA-N. The full InChI is InChI=1S/C10H16O/c1-7-4-9(3)10(6-11)5-8(7)2/h6,9-10H,4-5H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 152.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 7077317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).