3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol

C24H50O2 — CID 174958123

IUPAC3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol
SMILESCC(C)=C(C(C)(C)C)C(C)(C)C.CCC(O)C(C)(O)C(C)(C)C(C)(C)C
InChIInChI=1S/C12H26O2.C12H24/c1-8-9(13)12(7,14)11(5,6)10(2,3)4;1-9(2)10(11(3,4)5)12(6,7)8/h9,13-14H,8H2,1-7H3;1-8H3
InChIKeyLWDMZTQMIIDXAO-UHFFFAOYSA-N
MW370.66 g/mol
LogP7.00
Rot. Bonds3

About 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol

3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol (PubChem CID 174958123) has the molecular formula C24H50O2 and a molecular weight of 370.66 g/mol. Its IUPAC name is 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol.

Molecular Properties

Compound Name3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol
PubChem CID174958123
Molecular FormulaC24H50O2
Molecular Weight370.66 g/mol
Exact Mass370.38
IUPAC Name3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol
SMILESCC(C)=C(C(C)(C)C)C(C)(C)C.CCC(O)C(C)(O)C(C)(C)C(C)(C)C
InChIInChI=1S/C12H26O2.C12H24/c1-8-9(13)12(7,14)11(5,6)10(2,3)4;1-9(2)10(11(3,4)5)12(6,7)8/h9,13-14H,8H2,1-7H3;1-8H3
InChIKeyLWDMZTQMIIDXAO-UHFFFAOYSA-N
XLogP7.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.66
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol?
The IUPAC name of 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol (CID 174958123) is 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol.
What is the SMILES notation for 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol?
The canonical SMILES for 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol is CC(C)=C(C(C)(C)C)C(C)(C)C.CCC(O)C(C)(O)C(C)(C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol?
The InChIKey is LWDMZTQMIIDXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.C12H24/c1-8-9(13)12(7,14)11(5,6)10(2,3)4;1-9(2)10(11(3,4)5)12(6,7)8/h9,13-14H,8H2,1-7H3;1-8H3.
What are the key properties of 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol?
3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol has a molecular weight of 370.66 g/mol, XLogP of 7.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4,4-trimethylpent-2-ene;4,5,5,6,6-pentamethylheptane-3,4-diol is sourced from PubChem (CID 174958123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).