(1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol

C13H22O — CID 143588570

IUPAC(1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol
SMILESC/C=C(\C=C/C(=C/O)C(C)(C)C)CC
InChIInChI=1S/C13H22O/c1-6-11(7-2)8-9-12(10-14)13(3,4)5/h6,8-10,14H,7H2,1-5H3/b9-8-,11-6-,12-10-
InChIKeyCLWVFNIQQOYRNO-DCDWKPLZSA-N
MW194.32 g/mol
LogP4.39
Rot. Bonds3

About (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol

(1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol (PubChem CID 143588570) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol
PubChem CID143588570
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol
SMILESC/C=C(\C=C/C(=C/O)C(C)(C)C)CC
InChIInChI=1S/C13H22O/c1-6-11(7-2)8-9-12(10-14)13(3,4)5/h6,8-10,14H,7H2,1-5H3/b9-8-,11-6-,12-10-
InChIKeyCLWVFNIQQOYRNO-DCDWKPLZSA-N
XLogP4.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol?
The IUPAC name of (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol (CID 143588570) is (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol.
What is the SMILES notation for (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol?
The canonical SMILES for (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol is C/C=C(\C=C/C(=C/O)C(C)(C)C)CC.
What is the InChIKey of (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol?
The InChIKey is CLWVFNIQQOYRNO-DCDWKPLZSA-N. The full InChI is InChI=1S/C13H22O/c1-6-11(7-2)8-9-12(10-14)13(3,4)5/h6,8-10,14H,7H2,1-5H3/b9-8-,11-6-,12-10-.
What are the key properties of (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol?
(1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol has a molecular weight of 194.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5Z)-2-tert-butyl-5-ethylhepta-1,3,5-trien-1-ol is sourced from PubChem (CID 143588570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).