3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal

C19H38O2S — CID 176760478

IUPAC3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal
SMILESCCCCCCC(CC=O)SC(CCC(C)(C)OC)C(C)C
InChIInChI=1S/C19H38O2S/c1-7-8-9-10-11-17(13-15-20)22-18(16(2)3)12-14-19(4,5)21-6/h15-18H,7-14H2,1-6H3
InChIKeyPIAJWAQTPXOBJY-UHFFFAOYSA-N
MW330.58 g/mol
LogP5.88
Rot. Bonds14

About 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal

3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal (PubChem CID 176760478) has the molecular formula C19H38O2S and a molecular weight of 330.58 g/mol. Its IUPAC name is 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal.

Molecular Properties

Compound Name3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal
PubChem CID176760478
Molecular FormulaC19H38O2S
Molecular Weight330.58 g/mol
Exact Mass330.26
IUPAC Name3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal
SMILESCCCCCCC(CC=O)SC(CCC(C)(C)OC)C(C)C
InChIInChI=1S/C19H38O2S/c1-7-8-9-10-11-17(13-15-20)22-18(16(2)3)12-14-19(4,5)21-6/h15-18H,7-14H2,1-6H3
InChIKeyPIAJWAQTPXOBJY-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal?
The IUPAC name of 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal (CID 176760478) is 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal.
What is the SMILES notation for 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal?
The canonical SMILES for 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal is CCCCCCC(CC=O)SC(CCC(C)(C)OC)C(C)C.
What is the InChIKey of 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal?
The InChIKey is PIAJWAQTPXOBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2S/c1-7-8-9-10-11-17(13-15-20)22-18(16(2)3)12-14-19(4,5)21-6/h15-18H,7-14H2,1-6H3.
What are the key properties of 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal?
3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal has a molecular weight of 330.58 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2,6-dimethylheptan-3-yl)sulfanylnonanal is sourced from PubChem (CID 176760478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).