1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate

C16H24O4 — CID 90057802

IUPAC1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC(CO)CO)cc1
InChIInChI=1S/C16H24O4/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)20-15(9-17)10-18/h4-7,11-12,15,17-18H,8-10H2,1-3H3
InChIKeyHTDPPMICFQBEJM-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.88
Rot. Bonds7

About 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate

1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 90057802) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID90057802
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC(CO)CO)cc1
InChIInChI=1S/C16H24O4/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)20-15(9-17)10-18/h4-7,11-12,15,17-18H,8-10H2,1-3H3
InChIKeyHTDPPMICFQBEJM-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Hydroxyibuprofen
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Rhodinyl phenylacetate
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Butibufen
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Diethyl phenylmalonate
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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 90057802) is 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OC(CO)CO)cc1.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is HTDPPMICFQBEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)20-15(9-17)10-18/h4-7,11-12,15,17-18H,8-10H2,1-3H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate?
1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 280.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 90057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).