2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane

C21H44 — CID 162279415

IUPAC2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane
SMILESCC(=CC(C)(C)C)C(C)(C)C.CC(C)(C)CCC(C)(C)C
InChIInChI=1S/C11H22.C10H22/c1-9(11(5,6)7)8-10(2,3)4;1-9(2,3)7-8-10(4,5)6/h8H,1-7H3;7-8H2,1-6H3
InChIKeySAPLDZJCJUYVJK-UHFFFAOYSA-N
MW296.58 g/mol
LogP7.88
Rot. Bonds1

About 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane

2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane (PubChem CID 162279415) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane.

Molecular Properties

Compound Name2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane
PubChem CID162279415
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane
SMILESCC(=CC(C)(C)C)C(C)(C)C.CC(C)(C)CCC(C)(C)C
InChIInChI=1S/C11H22.C10H22/c1-9(11(5,6)7)8-10(2,3)4;1-9(2,3)7-8-10(4,5)6/h8H,1-7H3;7-8H2,1-6H3
InChIKeySAPLDZJCJUYVJK-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 57.88
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

(Z)-2,2,3,5,5-pentamethylhex-3-ene
CID 22966710
(E)-2,2,3,5,5,6,6-heptamethylhept-3-ene
CID 5365072
(E)-2,2,4,6,6-pentamethylhept-3-ene
CID 5365103
(E)-2,2,4-trimethylhex-3-ene
CID 5365974
bis(2,2-dimethylpentane);3,3-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2,2,4,4-tetramethylpentane;bis(2,3,4,4-tetramethylpent-2-ene);bis(2,4,4-trimethylpent-2-ene);bis((Z)-3,4,4-trimethylpent-2-ene)
CID 159257854
2,4,4-trimethylpent-2-en-1-amine
CID 79330157
(E)-1-chloro-2,3,3-trimethylbut-1-ene
CID 167165936
(E)-1-bromo-2,3,3-trimethylbut-1-ene
CID 15737642
5-tert-butyl-7,7-dimethylocta-3,5-dien-2-one
CID 71424970
2,4,4-trimethylpent-1-ene;2,4,4-trimethylpent-2-ene
CID 102601787
2,2,3-trimethylhept-3-ene
CID 73411222
2,4,6,6-tetramethylhept-2-en-4-ol
CID 130892314

Frequently Asked Questions

What is the IUPAC name of 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane?
The IUPAC name of 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane (CID 162279415) is 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane.
What is the SMILES notation for 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane?
The canonical SMILES for 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane is CC(=CC(C)(C)C)C(C)(C)C.CC(C)(C)CCC(C)(C)C.
What is the InChIKey of 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane?
The InChIKey is SAPLDZJCJUYVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.C10H22/c1-9(11(5,6)7)8-10(2,3)4;1-9(2,3)7-8-10(4,5)6/h8H,1-7H3;7-8H2,1-6H3.
What are the key properties of 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane?
2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane has a molecular weight of 296.58 g/mol, XLogP of 7.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane is sourced from PubChem (CID 162279415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).