(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one

C14H18O4 — CID 1489408

IUPAC(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
SMILESCC(=O)[C@H](C)Oc1ccc(O[C@H](C)C(C)=O)cc1
InChIInChI=1S/C14H18O4/c1-9(15)11(3)17-13-5-7-14(8-6-13)18-12(4)10(2)16/h5-8,11-12H,1-4H3/t11-,12+
InChIKeyNPTLZJQDDJYYQE-TXEJJXNPSA-N
MW250.29 g/mol
LogP2.40
Rot. Bonds6

About (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one

(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one (PubChem CID 1489408) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
PubChem CID1489408
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
SMILESCC(=O)[C@H](C)Oc1ccc(O[C@H](C)C(C)=O)cc1
InChIInChI=1S/C14H18O4/c1-9(15)11(3)17-13-5-7-14(8-6-13)18-12(4)10(2)16/h5-8,11-12H,1-4H3/t11-,12+
InChIKeyNPTLZJQDDJYYQE-TXEJJXNPSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-bromophenyl)phenoxy]butan-2-one
CID 62033260
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
CID 107709225
(3R)-3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one
CID 94185711
3-(6-bromonaphthalen-2-yl)oxybutan-2-one
CID 60624745
2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid
CID 59205630
3-(4-acetyl-3-fluorophenoxy)butan-2-one
CID 107717446
3-(4-bromo-3-chlorophenoxy)butan-2-one
CID 130631255
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62034527
3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one
CID 139900422
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one?
The IUPAC name of (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one (CID 1489408) is (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one.
What is the SMILES notation for (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one?
The canonical SMILES for (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one is CC(=O)[C@H](C)Oc1ccc(O[C@H](C)C(C)=O)cc1.
What is the InChIKey of (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one?
The InChIKey is NPTLZJQDDJYYQE-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(15)11(3)17-13-5-7-14(8-6-13)18-12(4)10(2)16/h5-8,11-12H,1-4H3/t11-,12+.
What are the key properties of (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one?
(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one has a molecular weight of 250.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one is sourced from PubChem (CID 1489408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).