(3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol

C12H22O — CID 11819696

IUPAC(3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol
SMILESC=C[C@H](C)[C@](O)(/C=C/C)C(C)(C)C
InChIInChI=1S/C12H22O/c1-7-9-12(13,10(3)8-2)11(4,5)6/h7-10,13H,2H2,1,3-6H3/b9-7+/t10-,12+/m0/s1
InChIKeyWVEXOZMHQGKTQK-XIIPPOOFSA-N
MW182.31 g/mol
LogP3.16
Rot. Bonds3

About (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol

(3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol (PubChem CID 11819696) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol.

Molecular Properties

Compound Name(3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol
PubChem CID11819696
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol
SMILESC=C[C@H](C)[C@](O)(/C=C/C)C(C)(C)C
InChIInChI=1S/C12H22O/c1-7-9-12(13,10(3)8-2)11(4,5)6/h7-10,13H,2H2,1,3-6H3/b9-7+/t10-,12+/m0/s1
InChIKeyWVEXOZMHQGKTQK-XIIPPOOFSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.16
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 (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol?
The IUPAC name of (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol (CID 11819696) is (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol.
What is the SMILES notation for (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol?
The canonical SMILES for (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol is C=C[C@H](C)[C@](O)(/C=C/C)C(C)(C)C.
What is the InChIKey of (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol?
The InChIKey is WVEXOZMHQGKTQK-XIIPPOOFSA-N. The full InChI is InChI=1S/C12H22O/c1-7-9-12(13,10(3)8-2)11(4,5)6/h7-10,13H,2H2,1,3-6H3/b9-7+/t10-,12+/m0/s1.
What are the key properties of (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol?
(3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol has a molecular weight of 182.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5E)-4-tert-butyl-3-methylhepta-1,5-dien-4-ol is sourced from PubChem (CID 11819696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).