4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol

C14H28O2 — CID 134905988

IUPAC4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol
SMILESC=CC(CC(O)C(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-8-10(12(16)14(5,6)7)9-11(15)13(2,3)4/h8,10-12,15-16H,1,9H2,2-7H3
InChIKeyDLBQPDGMRJZQSR-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.99
Rot. Bonds4

About 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol

4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol (PubChem CID 134905988) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol.

Molecular Properties

Compound Name4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol
PubChem CID134905988
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol
SMILESC=CC(CC(O)C(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-8-10(12(16)14(5,6)7)9-11(15)13(2,3)4/h8,10-12,15-16H,1,9H2,2-7H3
InChIKeyDLBQPDGMRJZQSR-UHFFFAOYSA-N
XLogP2.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.99
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 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol?
The IUPAC name of 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol (CID 134905988) is 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol.
What is the SMILES notation for 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol?
The canonical SMILES for 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol is C=CC(CC(O)C(C)(C)C)C(O)C(C)(C)C.
What is the InChIKey of 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol?
The InChIKey is DLBQPDGMRJZQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-8-10(12(16)14(5,6)7)9-11(15)13(2,3)4/h8,10-12,15-16H,1,9H2,2-7H3.
What are the key properties of 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol?
4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol has a molecular weight of 228.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,2,7,7-tetramethyloctane-3,6-diol is sourced from PubChem (CID 134905988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).