(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol

C11H12Cl2O — CID 15421862

IUPAC(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol
SMILESC=C[C@@H](C)[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O/c1-3-7(2)11(14)9-5-4-8(12)6-10(9)13/h3-7,11,14H,1H2,2H3/t7-,11+/m1/s1
InChIKeyWUDPQMIPFWTDNT-HQJQHLMTSA-N
MW231.12 g/mol
LogP3.85
Rot. Bonds3

About (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol

(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol (PubChem CID 15421862) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol
PubChem CID15421862
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol
SMILESC=C[C@@H](C)[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O/c1-3-7(2)11(14)9-5-4-8(12)6-10(9)13/h3-7,11,14H,1H2,2H3/t7-,11+/m1/s1
InChIKeyWUDPQMIPFWTDNT-HQJQHLMTSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-4-methylpentan-1-ol
CID 61272351
2-(tert-butylamino)-1-(2,4-dichlorophenyl)propan-1-ol
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[(2R)-1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl] carbamate
CID 145362480
1-(2,4-dichlorophenyl)-2,2-difluorobut-3-en-1-ol
CID 134861856
1-(2,4-dichlorophenyl)-2,2-diethoxyethanol
CID 114281101
3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 102374717
1-(2,4-dichlorophenyl)-3-methylidenepentan-1-ol
CID 115817552
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
1-(2,4-dichlorophenyl)-2-sulfanylethanol
CID 116830061
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
(2R)-1-(2,4-dichlorophenyl)hexane-1,2-diol
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3-(2,4-dichlorophenyl)-3-hydroxypropanal
CID 114795177

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol?
The IUPAC name of (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol (CID 15421862) is (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol?
The canonical SMILES for (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol is C=C[C@@H](C)[C@H](O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol?
The InChIKey is WUDPQMIPFWTDNT-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-3-7(2)11(14)9-5-4-8(12)6-10(9)13/h3-7,11,14H,1H2,2H3/t7-,11+/m1/s1.
What are the key properties of (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol?
(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol has a molecular weight of 231.12 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol is sourced from PubChem (CID 15421862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).