(E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol

C17H26O — CID 102326663

IUPAC(E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol
SMILESCC/C=C/[C@](C)(CCCC)[C@H](O)c1ccccc1
InChIInChI=1S/C17H26O/c1-4-6-13-17(3,14-7-5-2)16(18)15-11-9-8-10-12-15/h6,8-13,16,18H,4-5,7,14H2,1-3H3/b13-6+/t16-,17-/m1/s1
InChIKeyFDZQTVPHVZAUTK-QINFDYIYSA-N
MW246.39 g/mol
LogP4.88
Rot. Bonds7

About (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol

(E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol (PubChem CID 102326663) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol.

Molecular Properties

Compound Name(E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol
PubChem CID102326663
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol
SMILESCC/C=C/[C@](C)(CCCC)[C@H](O)c1ccccc1
InChIInChI=1S/C17H26O/c1-4-6-13-17(3,14-7-5-2)16(18)15-11-9-8-10-12-15/h6,8-13,16,18H,4-5,7,14H2,1-3H3/b13-6+/t16-,17-/m1/s1
InChIKeyFDZQTVPHVZAUTK-QINFDYIYSA-N
XLogP4.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2,2-difluoro-1-phenyldec-3-en-1-ol
CID 102600669
(E)-2,2-difluoro-1-phenyldec-3-en-1-ol
CID 11821614
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
1,2,3-triphenylnonadecane-1,2,3-triol
CID 174525521
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
CID 10707211
(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
CID 101054881
(1S)-2-ethenyl-1-phenylhexan-1-ol
CID 135057240
(1S)-1-phenylpentan-1-ol
CID 6992754
dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol
CID 158497128
2-chloro-N,N-diethyl-2-[hydroxy(phenyl)methyl]hexanamide
CID 10638812
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842

Frequently Asked Questions

What is the IUPAC name of (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol?
The IUPAC name of (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol (CID 102326663) is (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol.
What is the SMILES notation for (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol?
The canonical SMILES for (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol is CC/C=C/[C@](C)(CCCC)[C@H](O)c1ccccc1.
What is the InChIKey of (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol?
The InChIKey is FDZQTVPHVZAUTK-QINFDYIYSA-N. The full InChI is InChI=1S/C17H26O/c1-4-6-13-17(3,14-7-5-2)16(18)15-11-9-8-10-12-15/h6,8-13,16,18H,4-5,7,14H2,1-3H3/b13-6+/t16-,17-/m1/s1.
What are the key properties of (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol?
(E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol has a molecular weight of 246.39 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol is sourced from PubChem (CID 102326663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).