(4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol

C13H22O — CID 20501810

IUPAC(4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol
SMILESC=C/C=C/C(C)(CC=C(C)C)C(C)O
InChIInChI=1S/C13H22O/c1-6-7-9-13(5,12(4)14)10-8-11(2)3/h6-9,12,14H,1,10H2,2-5H3/b9-7+
InChIKeySZBIKCAEBKAZPZ-VQHVLOKHSA-N
MW194.32 g/mol
LogP3.47
Rot. Bonds5

About (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol

(4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol (PubChem CID 20501810) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol.

Molecular Properties

Compound Name(4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol
PubChem CID20501810
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol
SMILESC=C/C=C/C(C)(CC=C(C)C)C(C)O
InChIInChI=1S/C13H22O/c1-6-7-9-13(5,12(4)14)10-8-11(2)3/h6-9,12,14H,1,10H2,2-5H3/b9-7+
InChIKeySZBIKCAEBKAZPZ-VQHVLOKHSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol?
The IUPAC name of (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol (CID 20501810) is (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol.
What is the SMILES notation for (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol?
The canonical SMILES for (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol is C=C/C=C/C(C)(CC=C(C)C)C(C)O.
What is the InChIKey of (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol?
The InChIKey is SZBIKCAEBKAZPZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H22O/c1-6-7-9-13(5,12(4)14)10-8-11(2)3/h6-9,12,14H,1,10H2,2-5H3/b9-7+.
What are the key properties of (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol?
(4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol has a molecular weight of 194.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol is sourced from PubChem (CID 20501810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).