(2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid

C13H20O5 — CID 122178993

IUPAC(2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)/C(=C\CCCC[C@@H](O)CC)C(=O)O
InChIInChI=1S/C13H20O5/c1-3-10(14)7-5-4-6-8-11(13(17)18)9(2)12(15)16/h8,10,14H,2-7H2,1H3,(H,15,16)(H,17,18)/b11-8+/t10-/m0/s1
InChIKeyNSVBQXZBZSCZMM-NGPGYTDTSA-N
MW256.30 g/mol
LogP1.97
Rot. Bonds9

About (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid

(2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid (PubChem CID 122178993) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid
PubChem CID122178993
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)/C(=C\CCCC[C@@H](O)CC)C(=O)O
InChIInChI=1S/C13H20O5/c1-3-10(14)7-5-4-6-8-11(13(17)18)9(2)12(15)16/h8,10,14H,2-7H2,1H3,(H,15,16)(H,17,18)/b11-8+/t10-/m0/s1
InChIKeyNSVBQXZBZSCZMM-NGPGYTDTSA-N
XLogP1.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.97
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 (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid?
The IUPAC name of (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid (CID 122178993) is (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid.
What is the SMILES notation for (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid?
The canonical SMILES for (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid is C=C(C(=O)O)/C(=C\CCCC[C@@H](O)CC)C(=O)O.
What is the InChIKey of (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid?
The InChIKey is NSVBQXZBZSCZMM-NGPGYTDTSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-10(14)7-5-4-6-8-11(13(17)18)9(2)12(15)16/h8,10,14H,2-7H2,1H3,(H,15,16)(H,17,18)/b11-8+/t10-/m0/s1.
What are the key properties of (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid?
(2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid has a molecular weight of 256.30 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid is sourced from PubChem (CID 122178993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).