5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one

C26H50OS — CID 57171345

IUPAC5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one
SMILESCCCCCCCCC=CCCCCCC(C(C)C)C(CC(C)=O)SC(C)C
InChIInChI=1S/C26H50OS/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(22(2)3)26(21-24(6)27)28-23(4)5/h14-15,22-23,25-26H,7-13,16-21H2,1-6H3
InChIKeyQSQHWAQLTLAAHR-UHFFFAOYSA-N
MW410.75 g/mol
LogP9.01
Rot. Bonds19

About 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one

5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one (PubChem CID 57171345) has the molecular formula C26H50OS and a molecular weight of 410.75 g/mol. Its IUPAC name is 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one.

Molecular Properties

Compound Name5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one
PubChem CID57171345
Molecular FormulaC26H50OS
Molecular Weight410.75 g/mol
Exact Mass410.36
IUPAC Name5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one
SMILESCCCCCCCCC=CCCCCCC(C(C)C)C(CC(C)=O)SC(C)C
InChIInChI=1S/C26H50OS/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(22(2)3)26(21-24(6)27)28-23(4)5/h14-15,22-23,25-26H,7-13,16-21H2,1-6H3
InChIKeyQSQHWAQLTLAAHR-UHFFFAOYSA-N
XLogP9.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea
CID 57148900
(Z)-henicos-12-en-2-ol
CID 141141779
heptadec-9-en-2-ol
CID 54154410
icos-9-en-2-ol
CID 91416664
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
(Z)-tridec-7-en-2-ol
CID 89138962
acetic acid;(E)-tetradec-7-ene
CID 174697247
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one?
The IUPAC name of 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one (CID 57171345) is 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one.
What is the SMILES notation for 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one?
The canonical SMILES for 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one is CCCCCCCCC=CCCCCCC(C(C)C)C(CC(C)=O)SC(C)C.
What is the InChIKey of 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one?
The InChIKey is QSQHWAQLTLAAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50OS/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(22(2)3)26(21-24(6)27)28-23(4)5/h14-15,22-23,25-26H,7-13,16-21H2,1-6H3.
What are the key properties of 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one?
5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one has a molecular weight of 410.75 g/mol, XLogP of 9.01, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one is sourced from PubChem (CID 57171345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).