acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid

C27H43NO9 — CID 70362372

IUPACacetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid
SMILESCC(=O)O.CC(=O)c1cccc(C(=O)O)c1O.CCCCCCCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C16H31NO3.C9H8O4.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20;1-5(10)6-3-2-4-7(8(6)11)9(12)13;1-2(3)4/h2-14H2,1H3,(H,17,18)(H,19,20);2-4,11H,1H3,(H,12,13);1H3,(H,3,4)
InChIKeyPDZRDHTUHPWKQS-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.27
Rot. Bonds16

About acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid

acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid (PubChem CID 70362372) has the molecular formula C27H43NO9 and a molecular weight of 525.64 g/mol. Its IUPAC name is acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Nameacetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid
PubChem CID70362372
Molecular FormulaC27H43NO9
Molecular Weight525.64 g/mol
Exact Mass525.29
IUPAC Nameacetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid
SMILESCC(=O)O.CC(=O)c1cccc(C(=O)O)c1O.CCCCCCCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C16H31NO3.C9H8O4.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20;1-5(10)6-3-2-4-7(8(6)11)9(12)13;1-2(3)4/h2-14H2,1H3,(H,17,18)(H,19,20);2-4,11H,1H3,(H,12,13);1H3,(H,3,4)
InChIKeyPDZRDHTUHPWKQS-UHFFFAOYSA-N
XLogP5.27
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-decanoyl-2-hydroxybenzoic acid
CID 54281458
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
acetic acid;N-octylhexacosanamide
CID 175173130
aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide
CID 19855174
3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium
CID 67506139
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(nonylcarbamoyl)benzoic acid
CID 177437719
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
azanide;dichloroplatinum(2+);hexadecylcarbamic acid;4-(hexylamino)-4-oxobutanoic acid
CID 164784563

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid?
The IUPAC name of acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid (CID 70362372) is acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid.
What is the SMILES notation for acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid?
The canonical SMILES for acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid is CC(=O)O.CC(=O)c1cccc(C(=O)O)c1O.CCCCCCCCCCCCNC(=O)CCC(=O)O.
What is the InChIKey of acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid?
The InChIKey is PDZRDHTUHPWKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3.C9H8O4.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20;1-5(10)6-3-2-4-7(8(6)11)9(12)13;1-2(3)4/h2-14H2,1H3,(H,17,18)(H,19,20);2-4,11H,1H3,(H,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid?
acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid has a molecular weight of 525.64 g/mol, XLogP of 5.27, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 70362372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).