(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid

C40H75ClO5 — CID 87590945

IUPAC(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid
SMILESC/C(=C\CC(C)(O)Cl)C(=O)O.CCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H64O2.C7H11ClO3/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)32(33(34)35)30-27-24-21-18-15-12-9-6-3;1-5(6(9)10)3-4-7(2,8)11/h4-30H2,1-3H3,(H,34,35);3,11H,4H2,1-2H3,(H,9,10)/b;5-3+
InChIKeyOHOKULBEEOLKQJ-GWDXERMASA-N
MW671.49 g/mol
LogP13.31
Rot. Bonds31

About (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid

(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid (PubChem CID 87590945) has the molecular formula C40H75ClO5 and a molecular weight of 671.49 g/mol. Its IUPAC name is (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid.

Molecular Properties

Compound Name(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid
PubChem CID87590945
Molecular FormulaC40H75ClO5
Molecular Weight671.49 g/mol
Exact Mass670.53
IUPAC Name(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid
SMILESC/C(=C\CC(C)(O)Cl)C(=O)O.CCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H64O2.C7H11ClO3/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)32(33(34)35)30-27-24-21-18-15-12-9-6-3;1-5(6(9)10)3-4-7(2,8)11/h4-30H2,1-3H3,(H,34,35);3,11H,4H2,1-2H3,(H,9,10)/b;5-3+
InChIKeyOHOKULBEEOLKQJ-GWDXERMASA-N
XLogP13.31
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.49
LogP ≤ 513.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(2-aminoethyl)-2-hexyloct-2-enoic acid
CID 154478016
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773

Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid?
The IUPAC name of (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid (CID 87590945) is (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid.
What is the SMILES notation for (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid?
The canonical SMILES for (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid is C/C(=C\CC(C)(O)Cl)C(=O)O.CCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCC)C(=O)O.
What is the InChIKey of (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid?
The InChIKey is OHOKULBEEOLKQJ-GWDXERMASA-N. The full InChI is InChI=1S/C33H64O2.C7H11ClO3/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)32(33(34)35)30-27-24-21-18-15-12-9-6-3;1-5(6(9)10)3-4-7(2,8)11/h4-30H2,1-3H3,(H,34,35);3,11H,4H2,1-2H3,(H,9,10)/b;5-3+.
What are the key properties of (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid?
(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid has a molecular weight of 671.49 g/mol, XLogP of 13.31, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid is sourced from PubChem (CID 87590945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).