2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide

C12H20Cl3NO3 — CID 11674367

IUPAC2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CC(C)C)OCOC
InChIInChI=1S/C12H20Cl3NO3/c1-5-9(16-11(17)12(13,14)15)10(6-8(2)3)19-7-18-4/h5,8-10H,1,6-7H2,2-4H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyBQDKYBRFBMTILH-ZJUUUORDSA-N
MW332.66 g/mol
LogP3.06
Rot. Bonds8

About 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide

2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide (PubChem CID 11674367) has the molecular formula C12H20Cl3NO3 and a molecular weight of 332.66 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide
PubChem CID11674367
Molecular FormulaC12H20Cl3NO3
Molecular Weight332.66 g/mol
Exact Mass331.05
IUPAC Name2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CC(C)C)OCOC
InChIInChI=1S/C12H20Cl3NO3/c1-5-9(16-11(17)12(13,14)15)10(6-8(2)3)19-7-18-4/h5,8-10H,1,6-7H2,2-4H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyBQDKYBRFBMTILH-ZJUUUORDSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.66
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide (CID 11674367) is 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide is C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CC(C)C)OCOC.
What is the InChIKey of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide?
The InChIKey is BQDKYBRFBMTILH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20Cl3NO3/c1-5-9(16-11(17)12(13,14)15)10(6-8(2)3)19-7-18-4/h5,8-10H,1,6-7H2,2-4H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide?
2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide has a molecular weight of 332.66 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-methylhept-1-en-3-yl]acetamide is sourced from PubChem (CID 11674367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).