3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene

C27H52 — CID 123489830

IUPAC3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene
SMILESCCCCC(CCC)CC(CCC(C)C)CCC(CC)C1C=CC(C)CC1
InChIInChI=1S/C27H52/c1-7-10-12-24(11-8-2)21-25(16-13-22(4)5)17-20-26(9-3)27-18-14-23(6)15-19-27/h14,18,22-27H,7-13,15-17,19-21H2,1-6H3
InChIKeyOOPUPTHTJDISEL-UHFFFAOYSA-N
MW376.71 g/mol
LogP9.44
Rot. Bonds15

About 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene

3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene (PubChem CID 123489830) has the molecular formula C27H52 and a molecular weight of 376.71 g/mol. Its IUPAC name is 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene.

Molecular Properties

Compound Name3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene
PubChem CID123489830
Molecular FormulaC27H52
Molecular Weight376.71 g/mol
Exact Mass376.41
IUPAC Name3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene
SMILESCCCCC(CCC)CC(CCC(C)C)CCC(CC)C1C=CC(C)CC1
InChIInChI=1S/C27H52/c1-7-10-12-24(11-8-2)21-25(16-13-22(4)5)17-20-26(9-3)27-18-14-23(6)15-19-27/h14,18,22-27H,7-13,15-17,19-21H2,1-6H3
InChIKeyOOPUPTHTJDISEL-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.71
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-methyl-5-propylnonane
CID 162842430
ethane;2-methyl-5-propylnonane
CID 171073854
2-methyl-5-(2-methylpropyl)nonane
CID 57492288
6-butyl-4,8-dipropylundecane
CID 158410657
8-ethyl-2-methyl-4-propyldodecane
CID 123360222
2-methyl-5-propyltridecane
CID 123255718
7-butyl-9-propylhexadecane
CID 91502397
5,9-diethyl-7-(2-ethylpentyl)tridecane
CID 170533070
9-butyl-7-propylheptadecane
CID 91567761
2,8-dimethyl-5-propylnonane
CID 57014492
7,9-dipropylhexadecane
CID 91047634
8-pentyl-6,10-dipropylpentadecane
CID 58892246

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene?
The IUPAC name of 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene (CID 123489830) is 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene.
What is the SMILES notation for 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene?
The canonical SMILES for 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene is CCCCC(CCC)CC(CCC(C)C)CCC(CC)C1C=CC(C)CC1.
What is the InChIKey of 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene?
The InChIKey is OOPUPTHTJDISEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52/c1-7-10-12-24(11-8-2)21-25(16-13-22(4)5)17-20-26(9-3)27-18-14-23(6)15-19-27/h14,18,22-27H,7-13,15-17,19-21H2,1-6H3.
What are the key properties of 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene?
3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene has a molecular weight of 376.71 g/mol, XLogP of 9.44, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[6-(3-methylbutyl)-8-propyldodecan-3-yl]cyclohexene is sourced from PubChem (CID 123489830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).