4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal

C28H53NOS — CID 134568341

IUPAC4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal
SMILESC=C(CCC=O)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H53NOS/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)19-21-31-22-28(7)29-27(6)18-11-20-30/h19-20,23-25,28-29H,6,8-18,21-22H2,1-5,7H3/b26-19+
InChIKeyPEXPMWMRXUMOOP-LGUFXXKBSA-N
MW451.81 g/mol
LogP8.58
Rot. Bonds21

About 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal

4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal (PubChem CID 134568341) has the molecular formula C28H53NOS and a molecular weight of 451.81 g/mol. Its IUPAC name is 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal.

Molecular Properties

Compound Name4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal
PubChem CID134568341
Molecular FormulaC28H53NOS
Molecular Weight451.81 g/mol
Exact Mass451.38
IUPAC Name4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal
SMILESC=C(CCC=O)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H53NOS/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)19-21-31-22-28(7)29-27(6)18-11-20-30/h19-20,23-25,28-29H,6,8-18,21-22H2,1-5,7H3/b26-19+
InChIKeyPEXPMWMRXUMOOP-LGUFXXKBSA-N
XLogP8.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.81
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 135232003
4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 52938613
10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen
CID 167642969
5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
CID 158960406
2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid
CID 76691913
methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 122606179
methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 146298849
2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 58167611
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid
CID 135232401

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal?
The IUPAC name of 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal (CID 134568341) is 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal.
What is the SMILES notation for 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal?
The canonical SMILES for 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal is C=C(CCC=O)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal?
The InChIKey is PEXPMWMRXUMOOP-LGUFXXKBSA-N. The full InChI is InChI=1S/C28H53NOS/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)19-21-31-22-28(7)29-27(6)18-11-20-30/h19-20,23-25,28-29H,6,8-18,21-22H2,1-5,7H3/b26-19+.
What are the key properties of 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal?
4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal has a molecular weight of 451.81 g/mol, XLogP of 8.58, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal is sourced from PubChem (CID 134568341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).