(3R)-3-methoxycarbonyl-6-phenylhexanoic acid

C14H18O4 — CID 67881908

IUPAC(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
SMILESCOC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H18O4/c1-18-14(17)12(10-13(15)16)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyVRFYUSUKERQZCC-GFCCVEGCSA-N
MW250.29 g/mol
LogP2.27
Rot. Bonds7

About (3R)-3-methoxycarbonyl-6-phenylhexanoic acid

(3R)-3-methoxycarbonyl-6-phenylhexanoic acid (PubChem CID 67881908) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3R)-3-methoxycarbonyl-6-phenylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
PubChem CID67881908
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
SMILESCOC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H18O4/c1-18-14(17)12(10-13(15)16)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyVRFYUSUKERQZCC-GFCCVEGCSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
CID 54453895
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
methyl 2-amino-6-phenylhexanoate
CID 76830671
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
methyl 2-(1-bromoethyl)-5-phenylpentanoate
CID 175234788
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxycarbonyl-6-phenylhexanoic acid?
The IUPAC name of (3R)-3-methoxycarbonyl-6-phenylhexanoic acid (CID 67881908) is (3R)-3-methoxycarbonyl-6-phenylhexanoic acid.
What is the SMILES notation for (3R)-3-methoxycarbonyl-6-phenylhexanoic acid?
The canonical SMILES for (3R)-3-methoxycarbonyl-6-phenylhexanoic acid is COC(=O)[C@H](CCCc1ccccc1)CC(=O)O.
What is the InChIKey of (3R)-3-methoxycarbonyl-6-phenylhexanoic acid?
The InChIKey is VRFYUSUKERQZCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18O4/c1-18-14(17)12(10-13(15)16)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (3R)-3-methoxycarbonyl-6-phenylhexanoic acid?
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methoxycarbonyl-6-phenylhexanoic acid is sourced from PubChem (CID 67881908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).