1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde

C16H29NO — CID 130312631

IUPAC1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde
SMILESCC/C=C(\CC(C)(C)C)N1CC(C)(C)CC1C=O
InChIInChI=1S/C16H29NO/c1-7-8-13(9-15(2,3)4)17-12-16(5,6)10-14(17)11-18/h8,11,14H,7,9-10,12H2,1-6H3/b13-8+
InChIKeyBDIHYAYONHDXAI-MDWZMJQESA-N
MW251.41 g/mol
LogP4.02
Rot. Bonds4

About 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde

1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde (PubChem CID 130312631) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde
PubChem CID130312631
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde
SMILESCC/C=C(\CC(C)(C)C)N1CC(C)(C)CC1C=O
InChIInChI=1S/C16H29NO/c1-7-8-13(9-15(2,3)4)17-12-16(5,6)10-14(17)11-18/h8,11,14H,7,9-10,12H2,1-6H3/b13-8+
InChIKeyBDIHYAYONHDXAI-MDWZMJQESA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.02
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 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde (CID 130312631) is 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde is CC/C=C(\CC(C)(C)C)N1CC(C)(C)CC1C=O.
What is the InChIKey of 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
The InChIKey is BDIHYAYONHDXAI-MDWZMJQESA-N. The full InChI is InChI=1S/C16H29NO/c1-7-8-13(9-15(2,3)4)17-12-16(5,6)10-14(17)11-18/h8,11,14H,7,9-10,12H2,1-6H3/b13-8+.
What are the key properties of 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde has a molecular weight of 251.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 130312631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).