2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

C23H31NO — CID 166636362

IUPAC2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCC1=C(/C=C/C(C)N2CCc3cc(C=O)ccc3C2)C(C)(C)CCC1
InChIInChI=1S/C23H31NO/c1-17-6-5-12-23(3,4)22(17)10-7-18(2)24-13-11-20-14-19(16-25)8-9-21(20)15-24/h7-10,14,16,18H,5-6,11-13,15H2,1-4H3/b10-7+
InChIKeyIFOPBONTAARSPS-JXMROGBWSA-N
MW337.51 g/mol
LogP5.33
Rot. Bonds4

About 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (PubChem CID 166636362) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
PubChem CID166636362
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCC1=C(/C=C/C(C)N2CCc3cc(C=O)ccc3C2)C(C)(C)CCC1
InChIInChI=1S/C23H31NO/c1-17-6-5-12-23(3,4)22(17)10-7-18(2)24-13-11-20-14-19(16-25)8-9-21(20)15-24/h7-10,14,16,18H,5-6,11-13,15H2,1-4H3/b10-7+
InChIKeyIFOPBONTAARSPS-JXMROGBWSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The IUPAC name of 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (CID 166636362) is 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is CC1=C(/C=C/C(C)N2CCc3cc(C=O)ccc3C2)C(C)(C)CCC1.
What is the InChIKey of 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The InChIKey is IFOPBONTAARSPS-JXMROGBWSA-N. The full InChI is InChI=1S/C23H31NO/c1-17-6-5-12-23(3,4)22(17)10-7-18(2)24-13-11-20-14-19(16-25)8-9-21(20)15-24/h7-10,14,16,18H,5-6,11-13,15H2,1-4H3/b10-7+.
What are the key properties of 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde has a molecular weight of 337.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 166636362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).