2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid

C45H56O14 — CID 67601507

IUPAC2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid
SMILESO=C(O)C(c1ccccc1)c1ccccc1.O=C(O)CC12CC3CC(CC(C3)C1)C2.O=C(O)CCC(=O)O.O=C(O)CCCC(=O)O.O=C(O)CCCc1ccccc1
InChIInChI=1S/C14H12O2.C12H18O2.C10H12O2.C5H8O4.C4H6O4/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12)8-4-7-9-5-2-1-3-6-9;6-4(7)2-1-3-5(8)9;5-3(6)1-2-4(7)8/h1-10,13H,(H,15,16);8-10H,1-7H2,(H,13,14);1-3,5-6H,4,7-8H2,(H,11,12);1-3H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeyKKOYOSRZYVWSQM-UHFFFAOYSA-N
MW820.93 g/mol
LogP7.94
Rot. Bonds16

About 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid

2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid (PubChem CID 67601507) has the molecular formula C45H56O14 and a molecular weight of 820.93 g/mol. Its IUPAC name is 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid
PubChem CID67601507
Molecular FormulaC45H56O14
Molecular Weight820.93 g/mol
Exact Mass820.37
IUPAC Name2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid
SMILESO=C(O)C(c1ccccc1)c1ccccc1.O=C(O)CC12CC3CC(CC(C3)C1)C2.O=C(O)CCC(=O)O.O=C(O)CCCC(=O)O.O=C(O)CCCc1ccccc1
InChIInChI=1S/C14H12O2.C12H18O2.C10H12O2.C5H8O4.C4H6O4/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12)8-4-7-9-5-2-1-3-6-9;6-4(7)2-1-3-5(8)9;5-3(6)1-2-4(7)8/h1-10,13H,(H,15,16);8-10H,1-7H2,(H,13,14);1-3,5-6H,4,7-8H2,(H,11,12);1-3H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeyKKOYOSRZYVWSQM-UHFFFAOYSA-N
XLogP7.94
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.93
LogP ≤ 57.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid with MolForge

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Related Compounds

3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid
CID 57474992
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
15-phenylpentadecanoic acid
CID 2737151
N-[2-(1-adamantyl)ethyl]-2,2-diphenylacetamide
CID 23766189
1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
CID 40648066
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
4-phenylbutanoyl chloride
CID 11789865
azanide;cyclohexylazanide;dichloroplatinum(2+);bis(4-phenylbutanoic acid)
CID 145344960
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid?
The IUPAC name of 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid (CID 67601507) is 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid.
What is the SMILES notation for 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid?
The canonical SMILES for 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid is O=C(O)C(c1ccccc1)c1ccccc1.O=C(O)CC12CC3CC(CC(C3)C1)C2.O=C(O)CCC(=O)O.O=C(O)CCCC(=O)O.O=C(O)CCCc1ccccc1.
What is the InChIKey of 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid?
The InChIKey is KKOYOSRZYVWSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C12H18O2.C10H12O2.C5H8O4.C4H6O4/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12)8-4-7-9-5-2-1-3-6-9;6-4(7)2-1-3-5(8)9;5-3(6)1-2-4(7)8/h1-10,13H,(H,15,16);8-10H,1-7H2,(H,13,14);1-3,5-6H,4,7-8H2,(H,11,12);1-3H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8).
What are the key properties of 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid?
2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid has a molecular weight of 820.93 g/mol, XLogP of 7.94, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid is sourced from PubChem (CID 67601507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).