3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene

C20H40S — CID 123796110

IUPAC3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene
SMILESCCCCCCC(C)(C(C)=CCSC(C)C)C(C)C(C)C
InChIInChI=1S/C20H40S/c1-9-10-11-12-14-20(8,19(7)16(2)3)18(6)13-15-21-17(4)5/h13,16-17,19H,9-12,14-15H2,1-8H3
InChIKeyAAJWEXRPPVKVAW-UHFFFAOYSA-N
MW312.61 g/mol
LogP7.34
Rot. Bonds11

About 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene

3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene (PubChem CID 123796110) has the molecular formula C20H40S and a molecular weight of 312.61 g/mol. Its IUPAC name is 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene.

Molecular Properties

Compound Name3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene
PubChem CID123796110
Molecular FormulaC20H40S
Molecular Weight312.61 g/mol
Exact Mass312.29
IUPAC Name3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene
SMILESCCCCCCC(C)(C(C)=CCSC(C)C)C(C)C(C)C
InChIInChI=1S/C20H40S/c1-9-10-11-12-14-20(8,19(7)16(2)3)18(6)13-15-21-17(4)5/h13,16-17,19H,9-12,14-15H2,1-8H3
InChIKeyAAJWEXRPPVKVAW-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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CID 166922161
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CID 85991053
12-Thiabicyclo[9.1.0]dodeca-3,7-diene, 3,7,10,10-tetramethyl-
CID 165352523
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CID 135572
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(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene?
The IUPAC name of 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene (CID 123796110) is 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene.
What is the SMILES notation for 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene?
The canonical SMILES for 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene is CCCCCCC(C)(C(C)=CCSC(C)C)C(C)C(C)C.
What is the InChIKey of 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene?
The InChIKey is AAJWEXRPPVKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40S/c1-9-10-11-12-14-20(8,19(7)16(2)3)18(6)13-15-21-17(4)5/h13,16-17,19H,9-12,14-15H2,1-8H3.
What are the key properties of 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene?
3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene has a molecular weight of 312.61 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene is sourced from PubChem (CID 123796110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).