2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate

C11H18O3 — CID 10397828

IUPAC2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate
SMILESCC=C=C(COC(C)=O)[C@@H](O)C(C)C
InChIInChI=1S/C11H18O3/c1-5-6-10(7-14-9(4)12)11(13)8(2)3/h5,8,11,13H,7H2,1-4H3/t6?,11-/m0/s1
InChIKeyQQUMFSHVWKHOCP-NWFFHIACSA-N
MW198.26 g/mol
LogP1.67
Rot. Bonds4

About 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate

2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate (PubChem CID 10397828) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate.

Molecular Properties

Compound Name2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate
PubChem CID10397828
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate
SMILESCC=C=C(COC(C)=O)[C@@H](O)C(C)C
InChIInChI=1S/C11H18O3/c1-5-6-10(7-14-9(4)12)11(13)8(2)3/h5,8,11,13H,7H2,1-4H3/t6?,11-/m0/s1
InChIKeyQQUMFSHVWKHOCP-NWFFHIACSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl acetate;bis(propan-2-ol)
CID 87186921
2-methylpropyl 2-methylpenta-2,3-dienoate
CID 174631316
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
ethyl acetate;propan-2-ol;hydrate
CID 22041847
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
[2-(2-hydroxypropylamino)-2-oxoethyl] acetate
CID 53418750
methanol;2-oxopropyl acetate
CID 174729097
2-oxopropyl acetate;bis(vanadium)
CID 175077929
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
(2-amino-2-iminoethyl) acetate;hydrochloride
CID 172736358
ethyl acetate;2-methyl-3-(3-methylbutan-2-yloxy)butane
CID 87296519
acetic acid;ethyl acetate;propan-2-ol
CID 23298224

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate?
The IUPAC name of 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate (CID 10397828) is 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate.
What is the SMILES notation for 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate?
The canonical SMILES for 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate is CC=C=C(COC(C)=O)[C@@H](O)C(C)C.
What is the InChIKey of 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate?
The InChIKey is QQUMFSHVWKHOCP-NWFFHIACSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-10(7-14-9(4)12)11(13)8(2)3/h5,8,11,13H,7H2,1-4H3/t6?,11-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate?
2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate has a molecular weight of 198.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxy-2-methylpropyl]penta-2,3-dienyl acetate is sourced from PubChem (CID 10397828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).