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

C11H18O2 — CID 143504031

IUPAC(3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol
SMILESC=C(/C=C(\C(=C)O)C(C)(C)C)OC
InChIInChI=1S/C11H18O2/c1-8(13-6)7-10(9(2)12)11(3,4)5/h7,12H,1-2H2,3-6H3/b10-7+
InChIKeyJKCJZDQILGVJAY-JXMROGBWSA-N
MW182.26 g/mol
LogP3.19
Rot. Bonds3

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

(3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol (PubChem CID 143504031) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol
PubChem CID143504031
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol
SMILESC=C(/C=C(\C(=C)O)C(C)(C)C)OC
InChIInChI=1S/C11H18O2/c1-8(13-6)7-10(9(2)12)11(3,4)5/h7,12H,1-2H2,3-6H3/b10-7+
InChIKeyJKCJZDQILGVJAY-JXMROGBWSA-N
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-4-tert-butyl-2-methoxyocta-1,3,5,7-tetraene
CID 130337292
(3E)-2,3-difluoro-5-methoxyhexa-1,3,5-triene
CID 145066149
2,4-dimethoxypenta-1,3-diene
CID 90861204
(3E)-4-fluoro-2-methoxyhexa-1,3,5-triene
CID 143875376
4-methoxy-2-methylpenta-2,4-dienal
CID 123705990
N-[(2Z)-4-methoxypenta-2,4-dien-2-yl]methanimine
CID 156714992
(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene
CID 177209308
2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate
CID 87354353
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
(1Z)-2-tert-butyl-N,3-dimethylbuta-1,3-dien-1-amine
CID 129132612
2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene
CID 89105277

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol (CID 143504031) is (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol is C=C(/C=C(\C(=C)O)C(C)(C)C)OC.
What is the InChIKey of (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol?
The InChIKey is JKCJZDQILGVJAY-JXMROGBWSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(13-6)7-10(9(2)12)11(3,4)5/h7,12H,1-2H2,3-6H3/b10-7+.
What are the key properties of (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol?
(3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol has a molecular weight of 182.26 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol is sourced from PubChem (CID 143504031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).