(2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol

C16H26O — CID 139562910

IUPAC(2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol
SMILESC=C(C)C[C@@]1(O)/C(=C/C)CC2CC1C(C)(C)C2
InChIInChI=1S/C16H26O/c1-6-13-7-12-8-14(15(4,5)10-12)16(13,17)9-11(2)3/h6,12,14,17H,2,7-10H2,1,3-5H3/b13-6+/t12?,14?,16-/m1/s1
InChIKeyJRUHTBMVVUYTIE-URFHFBSXSA-N
MW234.38 g/mol
LogP4.09
Rot. Bonds2

About (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol

(2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol (PubChem CID 139562910) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol
PubChem CID139562910
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol
SMILESC=C(C)C[C@@]1(O)/C(=C/C)CC2CC1C(C)(C)C2
InChIInChI=1S/C16H26O/c1-6-13-7-12-8-14(15(4,5)10-12)16(13,17)9-11(2)3/h6,12,14,17H,2,7-10H2,1,3-5H3/b13-6+/t12?,14?,16-/m1/s1
InChIKeyJRUHTBMVVUYTIE-URFHFBSXSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol?
The IUPAC name of (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol (CID 139562910) is (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol is C=C(C)C[C@@]1(O)/C(=C/C)CC2CC1C(C)(C)C2.
What is the InChIKey of (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol?
The InChIKey is JRUHTBMVVUYTIE-URFHFBSXSA-N. The full InChI is InChI=1S/C16H26O/c1-6-13-7-12-8-14(15(4,5)10-12)16(13,17)9-11(2)3/h6,12,14,17H,2,7-10H2,1,3-5H3/b13-6+/t12?,14?,16-/m1/s1.
What are the key properties of (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol?
(2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol has a molecular weight of 234.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-ethylidene-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 139562910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).