6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one

C30H57NOS — CID 134568516

IUPAC6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one
SMILESC=C(CCC(=O)CC)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H57NOS/c1-9-30(32)20-19-28(7)31-29(8)23-33-22-21-27(6)18-12-17-26(5)16-11-15-25(4)14-10-13-24(2)3/h21,24-26,29,31H,7,9-20,22-23H2,1-6,8H3/b27-21+
InChIKeyFCOJMKYXXAGNBW-SZXQPVLSSA-N
MW479.86 g/mol
LogP9.36
Rot. Bonds22

About 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one

6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one (PubChem CID 134568516) has the molecular formula C30H57NOS and a molecular weight of 479.86 g/mol. Its IUPAC name is 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one.

Molecular Properties

Compound Name6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one
PubChem CID134568516
Molecular FormulaC30H57NOS
Molecular Weight479.86 g/mol
Exact Mass479.42
IUPAC Name6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one
SMILESC=C(CCC(=O)CC)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H57NOS/c1-9-30(32)20-19-28(7)31-29(8)23-33-22-21-27(6)18-12-17-26(5)16-11-15-25(4)14-10-13-24(2)3/h21,24-26,29,31H,7,9-20,22-23H2,1-6,8H3/b27-21+
InChIKeyFCOJMKYXXAGNBW-SZXQPVLSSA-N
XLogP9.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.86
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one?
The IUPAC name of 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one (CID 134568516) is 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one.
What is the SMILES notation for 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one?
The canonical SMILES for 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one is C=C(CCC(=O)CC)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one?
The InChIKey is FCOJMKYXXAGNBW-SZXQPVLSSA-N. The full InChI is InChI=1S/C30H57NOS/c1-9-30(32)20-19-28(7)31-29(8)23-33-22-21-27(6)18-12-17-26(5)16-11-15-25(4)14-10-13-24(2)3/h21,24-26,29,31H,7,9-20,22-23H2,1-6,8H3/b27-21+.
What are the key properties of 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one?
6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one has a molecular weight of 479.86 g/mol, XLogP of 9.36, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]hept-6-en-3-one is sourced from PubChem (CID 134568516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).