3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene

C27H52S — CID 123211373

IUPAC3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene
SMILESCCCC(C(CSC)CC(C)C1C=C1)C(C)C(C)CCC(C)(CC)C(C)CC
InChIInChI=1S/C27H52S/c1-10-13-26(25(19-28-9)18-21(5)24-14-15-24)23(7)20(4)16-17-27(8,12-3)22(6)11-2/h14-15,20-26H,10-13,16-19H2,1-9H3
InChIKeyVSSZFSAFSGEPAS-UHFFFAOYSA-N
MW408.78 g/mol
LogP9.11
Rot. Bonds16

About 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene

3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene (PubChem CID 123211373) has the molecular formula C27H52S and a molecular weight of 408.78 g/mol. Its IUPAC name is 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene.

Molecular Properties

Compound Name3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene
PubChem CID123211373
Molecular FormulaC27H52S
Molecular Weight408.78 g/mol
Exact Mass408.38
IUPAC Name3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene
SMILESCCCC(C(CSC)CC(C)C1C=C1)C(C)C(C)CCC(C)(CC)C(C)CC
InChIInChI=1S/C27H52S/c1-10-13-26(25(19-28-9)18-21(5)24-14-15-24)23(7)20(4)16-17-27(8,12-3)22(6)11-2/h14-15,20-26H,10-13,16-19H2,1-9H3
InChIKeyVSSZFSAFSGEPAS-UHFFFAOYSA-N
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.78
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3,4-dimethylhexan-1-ol
CID 139931255
3-ethyl-3,6,7,8-tetramethylundecane
CID 123359808
3,4,6,7-tetramethyl-5-propylnonane
CID 91018101
6-ethyl-2,6,7-trimethyldecane
CID 123269799
1-ethoxy-3-ethyl-3,4-dimethylhexane
CID 90857890
7-butan-2-yl-5-ethyl-4,6,7,8,9,10-hexamethyltridecane
CID 123196555
2-ethyl-2,3-dimethylpentane-1-thiol
CID 123266767
3-ethyl-3,4,6,7,8-pentamethyldecane
CID 123231235
2-butoxy-5-ethyl-2,5,6-trimethyloctane
CID 91518034
6-ethyl-2,6,7-trimethylnon-2-ene
CID 123408225
(3S)-4-ethyl-4-methylheptan-3-amine
CID 163621922
2,2,5,6-tetramethyl-4-propan-2-ylnonane
CID 123310465

Frequently Asked Questions

What is the IUPAC name of 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene?
The IUPAC name of 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene (CID 123211373) is 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene.
What is the SMILES notation for 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene?
The canonical SMILES for 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene is CCCC(C(CSC)CC(C)C1C=C1)C(C)C(C)CCC(C)(CC)C(C)CC.
What is the InChIKey of 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene?
The InChIKey is VSSZFSAFSGEPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52S/c1-10-13-26(25(19-28-9)18-21(5)24-14-15-24)23(7)20(4)16-17-27(8,12-3)22(6)11-2/h14-15,20-26H,10-13,16-19H2,1-9H3.
What are the key properties of 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene?
3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene has a molecular weight of 408.78 g/mol, XLogP of 9.11, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-ethyl-6,7,10,11-tetramethyl-4-(methylsulfanylmethyl)-5-propyltridecan-2-yl]cyclopropene is sourced from PubChem (CID 123211373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).