(3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde

C12H16O — CID 130753884

IUPAC(3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde
SMILESCC1=CC2=C(C=O)C[C@H](C)[C@H]2CC1
InChIInChI=1S/C12H16O/c1-8-3-4-11-9(2)6-10(7-13)12(11)5-8/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11+/m0/s1
InChIKeyHCDJTUMTMPSUBK-GXSJLCMTSA-N
MW176.26 g/mol
LogP2.88
Rot. Bonds1

About (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde

(3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde (PubChem CID 130753884) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde
PubChem CID130753884
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde
SMILESCC1=CC2=C(C=O)C[C@H](C)[C@H]2CC1
InChIInChI=1S/C12H16O/c1-8-3-4-11-9(2)6-10(7-13)12(11)5-8/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11+/m0/s1
InChIKeyHCDJTUMTMPSUBK-GXSJLCMTSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde?
The IUPAC name of (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde (CID 130753884) is (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde.
What is the SMILES notation for (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde?
The canonical SMILES for (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde is CC1=CC2=C(C=O)C[C@H](C)[C@H]2CC1.
What is the InChIKey of (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde?
The InChIKey is HCDJTUMTMPSUBK-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H16O/c1-8-3-4-11-9(2)6-10(7-13)12(11)5-8/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde?
(3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde has a molecular weight of 176.26 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-indene-1-carbaldehyde is sourced from PubChem (CID 130753884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).