2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane

C53H104OS — CID 167587597

IUPAC2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane
SMILESCC1CCC2CCCCC2C1.CC1CCCC1.CC1CCCCC1.CC1CCCCCC1.CC1CCCCCCC1.CC1CCCOC1.CC1CCCSC1
InChIInChI=1S/C11H20.C9H18.C8H16.C7H14.C6H12O.C6H12S.C6H12/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-7-5-3-2-4-6-8-9;1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-6/h9-11H,2-8H2,1H3;9H,2-8H2,1H3;8H,2-7H2,1H3;7H,2-6H2,1H3;2*6H,2-5H2,1H3;6H,2-5H2,1H3
InChIKeyHZQYGIYKXVTSEJ-UHFFFAOYSA-N
MW789.48 g/mol
LogP18.32
Rot. Bonds

About 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane

2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane (PubChem CID 167587597) has the molecular formula C53H104OS and a molecular weight of 789.48 g/mol. Its IUPAC name is 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane.

Molecular Properties

Compound Name2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane
PubChem CID167587597
Molecular FormulaC53H104OS
Molecular Weight789.48 g/mol
Exact Mass788.78
IUPAC Name2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane
SMILESCC1CCC2CCCCC2C1.CC1CCCC1.CC1CCCCC1.CC1CCCCCC1.CC1CCCCCCC1.CC1CCCOC1.CC1CCCSC1
InChIInChI=1S/C11H20.C9H18.C8H16.C7H14.C6H12O.C6H12S.C6H12/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-7-5-3-2-4-6-8-9;1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-6/h9-11H,2-8H2,1H3;9H,2-8H2,1H3;8H,2-7H2,1H3;7H,2-6H2,1H3;2*6H,2-5H2,1H3;6H,2-5H2,1H3
InChIKeyHZQYGIYKXVTSEJ-UHFFFAOYSA-N
XLogP18.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.48
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane with MolForge

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Related Compounds

7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene;1,1-dimethylcycloheptane;1,1-dimethylcyclohexane;1,1-dimethylcyclooctane;1,1-dimethylcyclopentane;3,3-dimethyloxane;3,3-dimethylthiane
CID 157921428

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane?
The IUPAC name of 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane (CID 167587597) is 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane.
What is the SMILES notation for 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane?
The canonical SMILES for 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane is CC1CCC2CCCCC2C1.CC1CCCC1.CC1CCCCC1.CC1CCCCCC1.CC1CCCCCCC1.CC1CCCOC1.CC1CCCSC1.
What is the InChIKey of 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane?
The InChIKey is HZQYGIYKXVTSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20.C9H18.C8H16.C7H14.C6H12O.C6H12S.C6H12/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-7-5-3-2-4-6-8-9;1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-6/h9-11H,2-8H2,1H3;9H,2-8H2,1H3;8H,2-7H2,1H3;7H,2-6H2,1H3;2*6H,2-5H2,1H3;6H,2-5H2,1H3.
What are the key properties of 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane?
2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane has a molecular weight of 789.48 g/mol, XLogP of 18.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane is sourced from PubChem (CID 167587597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).