(3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid

C29H46O7S2 — CID 142212016

IUPAC(3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid
SMILESC=C/C=C\C(C)=C/C.CC(CCCCCC(=O)CCCCCC(C)(c1ccccc1)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H34O7S2.C8H12/c1-18(29(23,24)25)12-6-3-9-15-20(22)16-10-5-11-17-21(2,30(26,27)28)19-13-7-4-8-14-19;1-4-6-7-8(3)5-2/h4,7-8,13-14,18H,3,5-6,9-12,15-17H2,1-2H3,(H,23,24,25)(H,26,27,28);4-7H,1H2,2-3H3/b;7-6-,8-5-
InChIKeyOYJCVOHXHYKMAV-JLMZEHOHSA-N
MW570.81 g/mol
LogP7.23
Rot. Bonds17

About (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid

(3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid (PubChem CID 142212016) has the molecular formula C29H46O7S2 and a molecular weight of 570.81 g/mol. Its IUPAC name is (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid.

Molecular Properties

Compound Name(3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid
PubChem CID142212016
Molecular FormulaC29H46O7S2
Molecular Weight570.81 g/mol
Exact Mass570.27
IUPAC Name(3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid
SMILESC=C/C=C\C(C)=C/C.CC(CCCCCC(=O)CCCCCC(C)(c1ccccc1)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H34O7S2.C8H12/c1-18(29(23,24)25)12-6-3-9-15-20(22)16-10-5-11-17-21(2,30(26,27)28)19-13-7-4-8-14-19;1-4-6-7-8(3)5-2/h4,7-8,13-14,18H,3,5-6,9-12,15-17H2,1-2H3,(H,23,24,25)(H,26,27,28);4-7H,1H2,2-3H3/b;7-6-,8-5-
InChIKeyOYJCVOHXHYKMAV-JLMZEHOHSA-N
XLogP7.23
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid?
The IUPAC name of (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid (CID 142212016) is (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid.
What is the SMILES notation for (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid?
The canonical SMILES for (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid is C=C/C=C\C(C)=C/C.CC(CCCCCC(=O)CCCCCC(C)(c1ccccc1)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid?
The InChIKey is OYJCVOHXHYKMAV-JLMZEHOHSA-N. The full InChI is InChI=1S/C21H34O7S2.C8H12/c1-18(29(23,24)25)12-6-3-9-15-20(22)16-10-5-11-17-21(2,30(26,27)28)19-13-7-4-8-14-19;1-4-6-7-8(3)5-2/h4,7-8,13-14,18H,3,5-6,9-12,15-17H2,1-2H3,(H,23,24,25)(H,26,27,28);4-7H,1H2,2-3H3/b;7-6-,8-5-.
What are the key properties of (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid?
(3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid has a molecular weight of 570.81 g/mol, XLogP of 7.23, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-methylhepta-1,3,5-triene;8-oxo-2-phenylpentadecane-2,14-disulfonic acid is sourced from PubChem (CID 142212016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).