(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol

C13H17ClO2 — CID 106438849

IUPAC(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol
SMILESC/C(=C\Cl)COc1cc(C)ccc1[C@H](C)O
InChIInChI=1S/C13H17ClO2/c1-9-4-5-12(11(3)15)13(6-9)16-8-10(2)7-14/h4-7,11,15H,8H2,1-3H3/b10-7+/t11-/m0/s1
InChIKeyLBEKYDPCOLRMAS-HUYFXPKMSA-N
MW240.73 g/mol
LogP3.57
Rot. Bonds4

About (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol

(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol (PubChem CID 106438849) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol
PubChem CID106438849
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol
SMILESC/C(=C\Cl)COc1cc(C)ccc1[C@H](C)O
InChIInChI=1S/C13H17ClO2/c1-9-4-5-12(11(3)15)13(6-9)16-8-10(2)7-14/h4-7,11,15H,8H2,1-3H3/b10-7+/t11-/m0/s1
InChIKeyLBEKYDPCOLRMAS-HUYFXPKMSA-N
XLogP3.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-(3-chloroprop-2-enoxy)-4-methylphenyl]ethanol
CID 78947134
1-(4-methyl-2-prop-2-enoxyphenyl)ethanol
CID 63651849
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
1-[4-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 114472830
3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]pentan-3-ol
CID 104930653
N,N-diethyl-2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]acetamide
CID 78947011
1-(4-methyl-2-prop-2-ynoxyphenyl)ethanol
CID 63650737
(1R)-1-[1-[(E)-3-chloro-2-methylprop-2-enoxy]naphthalen-2-yl]ethanol
CID 106438840
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63651171
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
1-[2-(1-hydroxyethyl)-5-methylphenoxy]-3,3-dimethylbutan-2-ol
CID 114265286

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol?
The IUPAC name of (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol (CID 106438849) is (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol?
The canonical SMILES for (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol is C/C(=C\Cl)COc1cc(C)ccc1[C@H](C)O.
What is the InChIKey of (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol?
The InChIKey is LBEKYDPCOLRMAS-HUYFXPKMSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9-4-5-12(11(3)15)13(6-9)16-8-10(2)7-14/h4-7,11,15H,8H2,1-3H3/b10-7+/t11-/m0/s1.
What are the key properties of (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol?
(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol has a molecular weight of 240.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol is sourced from PubChem (CID 106438849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).