(2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol

C12H20O2 — CID 89328441

IUPAC(2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol
SMILESCCC[C@H](O)CC1C=C(OC)C=CC1
InChIInChI=1S/C12H20O2/c1-3-5-11(13)8-10-6-4-7-12(9-10)14-2/h4,7,9-11,13H,3,5-6,8H2,1-2H3/t10?,11-/m0/s1
InChIKeyMBLXHWSACQUBPM-DTIOYNMSSA-N
MW196.29 g/mol
LogP2.64
Rot. Bonds5

About (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol

(2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol (PubChem CID 89328441) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol
PubChem CID89328441
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol
SMILESCCC[C@H](O)CC1C=C(OC)C=CC1
InChIInChI=1S/C12H20O2/c1-3-5-11(13)8-10-6-4-7-12(9-10)14-2/h4,7,9-11,13H,3,5-6,8H2,1-2H3/t10?,11-/m0/s1
InChIKeyMBLXHWSACQUBPM-DTIOYNMSSA-N
XLogP2.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol?
The IUPAC name of (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol (CID 89328441) is (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol.
What is the SMILES notation for (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol?
The canonical SMILES for (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol is CCC[C@H](O)CC1C=C(OC)C=CC1.
What is the InChIKey of (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol?
The InChIKey is MBLXHWSACQUBPM-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-11(13)8-10-6-4-7-12(9-10)14-2/h4,7,9-11,13H,3,5-6,8H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol?
(2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol has a molecular weight of 196.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol is sourced from PubChem (CID 89328441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).