3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane

C81H162 — CID 157446599

IUPAC3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane
SMILESCC(C)(C)CC1CCCCCC1.CC(C)(C)CCC1CCCCCC1.CC(C)(C)CCCC1CCCCC1.CC(C)(C)CCCC1CCCCCC1.CC(C)(C)CCCCC1CCCCC1.CC(C)(C)CCCCC1CCCCCC1
InChIInChI=1S/C15H30.2C14H28.2C13H26.C12H24/c1-15(2,3)13-9-8-12-14-10-6-4-5-7-11-14;1-14(2,3)12-8-7-11-13-9-5-4-6-10-13;1-14(2,3)12-8-11-13-9-6-4-5-7-10-13;1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-13(2,3)11-10-12-8-6-4-5-7-9-12;1-12(2,3)10-11-8-6-4-5-7-9-11/h14H,4-13H2,1-3H3;2*13H,4-12H2,1-3H3;2*12H,4-11H2,1-3H3;11H,4-10H2,1-3H3
InChIKeyBSHJYEPIHONAMS-UHFFFAOYSA-N
MW1136.19 g/mol
LogP29.87
Rot. Bonds17

About 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane

3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane (PubChem CID 157446599) has the molecular formula C81H162 and a molecular weight of 1136.19 g/mol. Its IUPAC name is 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane.

Molecular Properties

Compound Name3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane
PubChem CID157446599
Molecular FormulaC81H162
Molecular Weight1136.19 g/mol
Exact Mass1135.27
IUPAC Name3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane
SMILESCC(C)(C)CC1CCCCCC1.CC(C)(C)CCC1CCCCCC1.CC(C)(C)CCCC1CCCCC1.CC(C)(C)CCCC1CCCCCC1.CC(C)(C)CCCCC1CCCCC1.CC(C)(C)CCCCC1CCCCCC1
InChIInChI=1S/C15H30.2C14H28.2C13H26.C12H24/c1-15(2,3)13-9-8-12-14-10-6-4-5-7-11-14;1-14(2,3)12-8-7-11-13-9-5-4-6-10-13;1-14(2,3)12-8-11-13-9-6-4-5-7-10-13;1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-13(2,3)11-10-12-8-6-4-5-7-9-12;1-12(2,3)10-11-8-6-4-5-7-9-11/h14H,4-13H2,1-3H3;2*13H,4-12H2,1-3H3;2*12H,4-11H2,1-3H3;11H,4-10H2,1-3H3
InChIKeyBSHJYEPIHONAMS-UHFFFAOYSA-N
XLogP29.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.19
LogP ≤ 529.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane with MolForge

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Related Compounds

4,4-dimethylpentylcycloundecane
CID 176613669
1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane
CID 160533603
4-cyclopentylbutylcyclohexane
CID 144547696
2,2-dimethylpropane;2,2-dimethylpropylcyclobutane
CID 167591215
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
3-cyclobutylpropylcyclohexane
CID 54165208
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745
1-(cyclohexylmethyl)-4-(4-cyclopropylbutyl)cyclohexane
CID 168781110

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane?
The IUPAC name of 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane (CID 157446599) is 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane.
What is the SMILES notation for 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane?
The canonical SMILES for 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane is CC(C)(C)CC1CCCCCC1.CC(C)(C)CCC1CCCCCC1.CC(C)(C)CCCC1CCCCC1.CC(C)(C)CCCC1CCCCCC1.CC(C)(C)CCCCC1CCCCC1.CC(C)(C)CCCCC1CCCCCC1.
What is the InChIKey of 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane?
The InChIKey is BSHJYEPIHONAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30.2C14H28.2C13H26.C12H24/c1-15(2,3)13-9-8-12-14-10-6-4-5-7-11-14;1-14(2,3)12-8-7-11-13-9-5-4-6-10-13;1-14(2,3)12-8-11-13-9-6-4-5-7-10-13;1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-13(2,3)11-10-12-8-6-4-5-7-9-12;1-12(2,3)10-11-8-6-4-5-7-9-11/h14H,4-13H2,1-3H3;2*13H,4-12H2,1-3H3;2*12H,4-11H2,1-3H3;11H,4-10H2,1-3H3.
What are the key properties of 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane?
3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane has a molecular weight of 1136.19 g/mol, XLogP of 29.87, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane is sourced from PubChem (CID 157446599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).