(Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol

C19H31NO — CID 71187751

IUPAC(Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol
SMILESC/C=C(/C(C)C(C)CO)C1CNCC2(C)C=CC=C(C)C12
InChIInChI=1S/C19H31NO/c1-6-16(15(4)14(3)11-21)17-10-20-12-19(5)9-7-8-13(2)18(17)19/h6-9,14-15,17-18,20-21H,10-12H2,1-5H3/b16-6-
InChIKeyYWZOHYDLKSFNQY-SOFYXZRVSA-N
MW289.46 g/mol
LogP3.56
Rot. Bonds4

About (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol

(Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol (PubChem CID 71187751) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol.

Molecular Properties

Compound Name(Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol
PubChem CID71187751
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol
SMILESC/C=C(/C(C)C(C)CO)C1CNCC2(C)C=CC=C(C)C12
InChIInChI=1S/C19H31NO/c1-6-16(15(4)14(3)11-21)17-10-20-12-19(5)9-7-8-13(2)18(17)19/h6-9,14-15,17-18,20-21H,10-12H2,1-5H3/b16-6-
InChIKeyYWZOHYDLKSFNQY-SOFYXZRVSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol?
The IUPAC name of (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol (CID 71187751) is (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol.
What is the SMILES notation for (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol?
The canonical SMILES for (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol is C/C=C(/C(C)C(C)CO)C1CNCC2(C)C=CC=C(C)C12.
What is the InChIKey of (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol?
The InChIKey is YWZOHYDLKSFNQY-SOFYXZRVSA-N. The full InChI is InChI=1S/C19H31NO/c1-6-16(15(4)14(3)11-21)17-10-20-12-19(5)9-7-8-13(2)18(17)19/h6-9,14-15,17-18,20-21H,10-12H2,1-5H3/b16-6-.
What are the key properties of (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol?
(Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol has a molecular weight of 289.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5,8a-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-4-yl)-2,3-dimethylhex-4-en-1-ol is sourced from PubChem (CID 71187751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).