bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane

C38H88 — CID 159457084

IUPACbis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
SMILESC.C.C.C.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C
InChIInChI=1S/2C17H36.4CH4/c2*1-13(2)9-17(10-14(3)4,11-15(5)6)12-16(7)8;;;;/h2*13-16H,9-12H2,1-8H3;4*1H4
InChIKeyLUCOOXQBWLWOIB-UHFFFAOYSA-N
MW545.12 g/mol
LogP14.86
Rot. Bonds16

About bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane

bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane (PubChem CID 159457084) has the molecular formula C38H88 and a molecular weight of 545.12 g/mol. Its IUPAC name is bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane.

Molecular Properties

Compound Namebis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
PubChem CID159457084
Molecular FormulaC38H88
Molecular Weight545.12 g/mol
Exact Mass544.69
IUPAC Namebis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
SMILESC.C.C.C.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C
InChIInChI=1S/2C17H36.4CH4/c2*1-13(2)9-17(10-14(3)4,11-15(5)6)12-16(7)8;;;;/h2*13-16H,9-12H2,1-8H3;4*1H4
InChIKeyLUCOOXQBWLWOIB-UHFFFAOYSA-N
XLogP14.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.12
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane
CID 167580098
4,4-bis(bromomethyl)-2,6-dimethylheptane
CID 79453294
4-(2,2-dimethylpropyl)-2,2,6,6-tetramethyl-4-(2-methylpropyl)heptane
CID 167346782
2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane
CID 158412329
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane
CID 158278227
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane-2,6-diol
CID 15152905
1-iodo-6-methyl-4,4-bis(2-methylpropyl)heptane
CID 141246232
4,4-diethyl-2,7-dimethyloctane
CID 57492571
3-ethyl-2,5-dimethyl-3-propan-2-ylhexane
CID 57491485
3,3-dimethoxy-2,5-dimethylhexane
CID 130439483
3-ethyl-2,3,5-trimethylhexane
CID 53428900
1-chloro-2,2-bis(methoxymethyl)-4-methylpentane
CID 19985334

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane?
The IUPAC name of bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane (CID 159457084) is bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane.
What is the SMILES notation for bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane?
The canonical SMILES for bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane is C.C.C.C.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C.CC(C)CC(CC(C)C)(CC(C)C)CC(C)C.
What is the InChIKey of bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane?
The InChIKey is LUCOOXQBWLWOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H36.4CH4/c2*1-13(2)9-17(10-14(3)4,11-15(5)6)12-16(7)8;;;;/h2*13-16H,9-12H2,1-8H3;4*1H4.
What are the key properties of bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane?
bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane has a molecular weight of 545.12 g/mol, XLogP of 14.86, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane is sourced from PubChem (CID 159457084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).