(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid

C20H34O5 — CID 88664602

IUPAC(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid
SMILESC=C/C(=C/CCCCC(CCC(O)CCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H34O5/c1-3-5-6-10-13-18(21)15-14-17(20(24)25)12-9-7-8-11-16(4-2)19(22)23/h4,11,17-18,21H,2-3,5-10,12-15H2,1H3,(H,22,23)(H,24,25)/b16-11-
InChIKeyMAXLZJVVRVIUPC-WJDWOHSUSA-N
MW354.49 g/mol
LogP4.56
Rot. Bonds16

About (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid

(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid (PubChem CID 88664602) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid
PubChem CID88664602
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid
SMILESC=C/C(=C/CCCCC(CCC(O)CCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H34O5/c1-3-5-6-10-13-18(21)15-14-17(20(24)25)12-9-7-8-11-16(4-2)19(22)23/h4,11,17-18,21H,2-3,5-10,12-15H2,1H3,(H,22,23)(H,24,25)/b16-11-
InChIKeyMAXLZJVVRVIUPC-WJDWOHSUSA-N
XLogP4.56
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid?
The IUPAC name of (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid (CID 88664602) is (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid.
What is the SMILES notation for (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid?
The canonical SMILES for (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid is C=C/C(=C/CCCCC(CCC(O)CCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid?
The InChIKey is MAXLZJVVRVIUPC-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H34O5/c1-3-5-6-10-13-18(21)15-14-17(20(24)25)12-9-7-8-11-16(4-2)19(22)23/h4,11,17-18,21H,2-3,5-10,12-15H2,1H3,(H,22,23)(H,24,25)/b16-11-.
What are the key properties of (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid?
(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid has a molecular weight of 354.49 g/mol, XLogP of 4.56, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid is sourced from PubChem (CID 88664602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).