N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide

C19H33NO3S — CID 173402088

IUPACN-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide
SMILESCC(=O)NC(C)SCC(C)C(=O)CCC(C)=CCCC(C)=CCO
InChIInChI=1S/C19H33NO3S/c1-14(7-6-8-15(2)11-12-21)9-10-19(23)16(3)13-24-18(5)20-17(4)22/h7,11,16,18,21H,6,8-10,12-13H2,1-5H3,(H,20,22)
InChIKeyCFJQMDOJKVCTAC-UHFFFAOYSA-N
MW355.54 g/mol
LogP3.85
Rot. Bonds12

About N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide

N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide (PubChem CID 173402088) has the molecular formula C19H33NO3S and a molecular weight of 355.54 g/mol. Its IUPAC name is N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide
PubChem CID173402088
Molecular FormulaC19H33NO3S
Molecular Weight355.54 g/mol
Exact Mass355.22
IUPAC NameN-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide
SMILESCC(=O)NC(C)SCC(C)C(=O)CCC(C)=CCCC(C)=CCO
InChIInChI=1S/C19H33NO3S/c1-14(7-6-8-15(2)11-12-21)9-10-19(23)16(3)13-24-18(5)20-17(4)22/h7,11,16,18,21H,6,8-10,12-13H2,1-5H3,(H,20,22)
InChIKeyCFJQMDOJKVCTAC-UHFFFAOYSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid
CID 88631193
2-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylacetic acid
CID 173397072
8-hydroxy-2,6-dimethyloct-6-en-3-one
CID 54166148
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438

Frequently Asked Questions

What is the IUPAC name of N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide?
The IUPAC name of N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide (CID 173402088) is N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide.
What is the SMILES notation for N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide?
The canonical SMILES for N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide is CC(=O)NC(C)SCC(C)C(=O)CCC(C)=CCCC(C)=CCO.
What is the InChIKey of N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide?
The InChIKey is CFJQMDOJKVCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3S/c1-14(7-6-8-15(2)11-12-21)9-10-19(23)16(3)13-24-18(5)20-17(4)22/h7,11,16,18,21H,6,8-10,12-13H2,1-5H3,(H,20,22).
What are the key properties of N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide?
N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide has a molecular weight of 355.54 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide is sourced from PubChem (CID 173402088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).