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

C12H16O2 — CID 139262042

IUPAC(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)c1cccc(OC)c1
InChIInChI=1S/C12H16O2/c1-4-9(2)12(13)10-6-5-7-11(8-10)14-3/h4-9,12-13H,1H2,2-3H3/t9-,12+/m0/s1
InChIKeyYRIFDTRBKDLNTH-JOYOIKCWSA-N
MW192.26 g/mol
LogP2.55
Rot. Bonds4

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

(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol (PubChem CID 139262042) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol
PubChem CID139262042
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)c1cccc(OC)c1
InChIInChI=1S/C12H16O2/c1-4-9(2)12(13)10-6-5-7-11(8-10)14-3/h4-9,12-13H,1H2,2-3H3/t9-,12+/m0/s1
InChIKeyYRIFDTRBKDLNTH-JOYOIKCWSA-N
XLogP2.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 114976753
azane;1-but-3-en-2-yl-3-methoxybenzene
CID 143849691
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
1-(3-aminophenyl)-2-methylbut-3-en-1-ol
CID 142652778
1-(3-methoxyphenyl)-2-(methylamino)propan-1-ol
CID 82281926
(1R)-1-(3-methoxyphenyl)prop-2-en-1-amine
CID 55278128
3-(3-methoxyphenyl)-2-methylpent-4-enal
CID 174715071
S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 71663287
(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid
CID 118204888
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol (CID 139262042) is (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol is C=C[C@H](C)[C@@H](O)c1cccc(OC)c1.
What is the InChIKey of (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol?
The InChIKey is YRIFDTRBKDLNTH-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-9(2)12(13)10-6-5-7-11(8-10)14-3/h4-9,12-13H,1H2,2-3H3/t9-,12+/m0/s1.
What are the key properties of (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol?
(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol has a molecular weight of 192.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol is sourced from PubChem (CID 139262042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).