2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid

C11H18O5 — CID 23872059

IUPAC2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCO)C(=O)O
InChIInChI=1S/C11H18O5/c1-8(10(13)14)9(11(15)16)6-4-2-3-5-7-12/h9,12H,1-7H2,(H,13,14)(H,15,16)
InChIKeyDHVXMTMJTVCPBB-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.27
Rot. Bonds9

About 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid

2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid (PubChem CID 23872059) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid
PubChem CID23872059
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCO)C(=O)O
InChIInChI=1S/C11H18O5/c1-8(10(13)14)9(11(15)16)6-4-2-3-5-7-12/h9,12H,1-7H2,(H,13,14)(H,15,16)
InChIKeyDHVXMTMJTVCPBB-UHFFFAOYSA-N
XLogP1.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid (CID 23872059) is 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCCCCCO)C(=O)O.
What is the InChIKey of 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid?
The InChIKey is DHVXMTMJTVCPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(10(13)14)9(11(15)16)6-4-2-3-5-7-12/h9,12H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid?
2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid has a molecular weight of 230.26 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 23872059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).