(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one

C9H16O2 — CID 131227901

IUPAC(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one
SMILESC=CC[C@@](C)(C(C)=O)[C@@H](C)O
InChIInChI=1S/C9H16O2/c1-5-6-9(4,7(2)10)8(3)11/h5,7,10H,1,6H2,2-4H3/t7-,9-/m1/s1
InChIKeyLQGIFFZFPQYYEO-VXNVDRBHSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds4

About (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one

(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one (PubChem CID 131227901) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one
PubChem CID131227901
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one
SMILESC=CC[C@@](C)(C(C)=O)[C@@H](C)O
InChIInChI=1S/C9H16O2/c1-5-6-9(4,7(2)10)8(3)11/h5,7,10H,1,6H2,2-4H3/t7-,9-/m1/s1
InChIKeyLQGIFFZFPQYYEO-VXNVDRBHSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
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

ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
(3R,4R)-3-ethyl-4-hydroxy-3-methylpentan-2-one
CID 101417410
3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid
CID 23555180
2-(1-hydroxy-3-methylbutan-2-yl)-2-methylpent-4-enamide
CID 174991342
2,5-dihydroxy-5-methyloct-7-en-3-one
CID 87378107
ethyl (2S)-2-[(1R)-1-hydroxypropyl]-2-methylpent-4-enoate
CID 58226973
4-amino-3-methylhept-6-ene-2,3,4-triol
CID 87816795
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403
2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid
CID 175373751
5-hydroxy-2,4,4-trimethyl-5-prop-2-enyloct-7-en-3-one
CID 44720477
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one?
The IUPAC name of (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one (CID 131227901) is (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one.
What is the SMILES notation for (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one?
The canonical SMILES for (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one is C=CC[C@@](C)(C(C)=O)[C@@H](C)O.
What is the InChIKey of (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one?
The InChIKey is LQGIFFZFPQYYEO-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-9(4,7(2)10)8(3)11/h5,7,10H,1,6H2,2-4H3/t7-,9-/m1/s1.
What are the key properties of (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one?
(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one is sourced from PubChem (CID 131227901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).