(2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane

C14H24O — CID 3086475

IUPAC(2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane
SMILESC=C(C)O[C@H]1[C@@H](C)C2(C)CC(C2)C1(C)C
InChIInChI=1S/C14H24O/c1-9(2)15-12-10(3)14(6)7-11(8-14)13(12,4)5/h10-12H,1,7-8H2,2-6H3/t10-,11?,12+,14?/m1/s1
InChIKeyHLLJVYBUFVRJHE-JJMZSNKZSA-N
MW208.34 g/mol
LogP4.00
Rot. Bonds2

About (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane

(2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane (PubChem CID 3086475) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane
PubChem CID3086475
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane
SMILESC=C(C)O[C@H]1[C@@H](C)C2(C)CC(C2)C1(C)C
InChIInChI=1S/C14H24O/c1-9(2)15-12-10(3)14(6)7-11(8-14)13(12,4)5/h10-12H,1,7-8H2,2-6H3/t10-,11?,12+,14?/m1/s1
InChIKeyHLLJVYBUFVRJHE-JJMZSNKZSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane?
The IUPAC name of (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane (CID 3086475) is (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane.
What is the SMILES notation for (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane?
The canonical SMILES for (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane is C=C(C)O[C@H]1[C@@H](C)C2(C)CC(C2)C1(C)C.
What is the InChIKey of (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane?
The InChIKey is HLLJVYBUFVRJHE-JJMZSNKZSA-N. The full InChI is InChI=1S/C14H24O/c1-9(2)15-12-10(3)14(6)7-11(8-14)13(12,4)5/h10-12H,1,7-8H2,2-6H3/t10-,11?,12+,14?/m1/s1.
What are the key properties of (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane?
(2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane has a molecular weight of 208.34 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane is sourced from PubChem (CID 3086475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).