butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate

C22H34O7 — CID 69369162

IUPACbutanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
SMILESCCCCCCCOC(=O)C(O)(c1ccccc1)C(C)C.O=C(O)CCC(=O)O
InChIInChI=1S/C18H28O3.C4H6O4/c1-4-5-6-7-11-14-21-17(19)18(20,15(2)3)16-12-9-8-10-13-16;5-3(6)1-2-4(7)8/h8-10,12-13,15,20H,4-7,11,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyXACNPOPLVJYHKC-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.98
Rot. Bonds12

About butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate

butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate (PubChem CID 69369162) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate.

Molecular Properties

Compound Namebutanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
PubChem CID69369162
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Namebutanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
SMILESCCCCCCCOC(=O)C(O)(c1ccccc1)C(C)C.O=C(O)CCC(=O)O
InChIInChI=1S/C18H28O3.C4H6O4/c1-4-5-6-7-11-14-21-17(19)18(20,15(2)3)16-12-9-8-10-13-16;5-3(6)1-2-4(7)8/h8-10,12-13,15,20H,4-7,11,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyXACNPOPLVJYHKC-UHFFFAOYSA-N
XLogP3.98
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426
diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride
CID 27276
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid
CID 175202961
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
4-[phenyl(dipropoxy)methyl]dodecanoic acid
CID 151517898
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
trityl hexadecanoate
CID 142645574

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate?
The IUPAC name of butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate (CID 69369162) is butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate.
What is the SMILES notation for butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate?
The canonical SMILES for butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate is CCCCCCCOC(=O)C(O)(c1ccccc1)C(C)C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate?
The InChIKey is XACNPOPLVJYHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3.C4H6O4/c1-4-5-6-7-11-14-21-17(19)18(20,15(2)3)16-12-9-8-10-13-16;5-3(6)1-2-4(7)8/h8-10,12-13,15,20H,4-7,11,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate?
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate has a molecular weight of 410.51 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate is sourced from PubChem (CID 69369162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).