(E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid

C38H66O8 — CID 70579662

IUPAC(E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid
SMILESC/C=C/C(=O)O.C=CC(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.O=C(O)c1ccccc1O
InChIInChI=1S/C24H50O.C7H6O3.C4H6O2.C3H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4(5)6;1-2-3(4)5/h3-24H2,1-2H3;1-4,8H,(H,9,10);2-3H,1H3,(H,5,6);2H,1H2,(H,4,5)/b;;3-2+;
InChIKeyGFQBVIUYRIWGJI-QIICRJKOSA-N
MW650.94 g/mol
LogP10.84
Rot. Bonds25

About (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid

(E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid (PubChem CID 70579662) has the molecular formula C38H66O8 and a molecular weight of 650.94 g/mol. Its IUPAC name is (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name(E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid
PubChem CID70579662
Molecular FormulaC38H66O8
Molecular Weight650.94 g/mol
Exact Mass650.48
IUPAC Name(E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid
SMILESC/C=C/C(=O)O.C=CC(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.O=C(O)c1ccccc1O
InChIInChI=1S/C24H50O.C7H6O3.C4H6O2.C3H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4(5)6;1-2-3(4)5/h3-24H2,1-2H3;1-4,8H,(H,9,10);2-3H,1H3,(H,5,6);2H,1H2,(H,4,5)/b;;3-2+;
InChIKeyGFQBVIUYRIWGJI-QIICRJKOSA-N
XLogP10.84
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 510.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
docosane;2-hydroxybenzoic acid
CID 161423500
2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid
CID 173393601
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
2-hydroxybenzoic acid;octyl nitrite
CID 160599086
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
decane;phthalic acid
CID 158763790
phthalic acid;2-prop-2-enoyloxyethyl octadecanoate
CID 159282243
benzoic acid;1-pentoxypentane
CID 70815519
dioctyl benzene-1,2-dicarboxylate;naphthalene;prop-1-ene
CID 174888440
hexyl 2-hydroxybenzoate
CID 22629

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid?
The IUPAC name of (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid (CID 70579662) is (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid.
What is the SMILES notation for (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid?
The canonical SMILES for (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid is C/C=C/C(=O)O.C=CC(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.O=C(O)c1ccccc1O.
What is the InChIKey of (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid?
The InChIKey is GFQBVIUYRIWGJI-QIICRJKOSA-N. The full InChI is InChI=1S/C24H50O.C7H6O3.C4H6O2.C3H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4(5)6;1-2-3(4)5/h3-24H2,1-2H3;1-4,8H,(H,9,10);2-3H,1H3,(H,5,6);2H,1H2,(H,4,5)/b;;3-2+;.
What are the key properties of (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid?
(E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid has a molecular weight of 650.94 g/mol, XLogP of 10.84, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid is sourced from PubChem (CID 70579662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).