(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid

C11H18O5 — CID 177400028

IUPAC(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CCCCC(C)O)C(=O)O
InChIInChI=1S/C11H18O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h7,9,12H,2-6H2,1H3,(H,13,14)(H,15,16)/t7?,9-/m0/s1
InChIKeySPTZQYLKDFWPGO-NETXQHHPSA-N
MW230.26 g/mol
LogP1.27
Rot. Bonds8

About (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid

(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid (PubChem CID 177400028) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid
PubChem CID177400028
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CCCCC(C)O)C(=O)O
InChIInChI=1S/C11H18O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h7,9,12H,2-6H2,1H3,(H,13,14)(H,15,16)/t7?,9-/m0/s1
InChIKeySPTZQYLKDFWPGO-NETXQHHPSA-N
XLogP1.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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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Related Compounds

(7R)-7-hydroxy-2-methylideneoctanoic acid
CID 158070673
8-hydroxy-2-methylidenenonanoic acid
CID 54254175
2-methylprop-2-enoic acid;octan-2-ol
CID 174649051
dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate
CID 50915222
(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
CID 162957864
2-methylidene-3-(4,4,5,5,5-pentafluoropentyl)butanedioic acid
CID 87635300
(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid
CID 162985202
3,9-dihydroxy-2-methyldecanoic acid
CID 18709867
20-hydroxyhenicosanoic acid
CID 19591814
3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
19-hydroxyicosanoic acid
CID 14535566
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid?
The IUPAC name of (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid (CID 177400028) is (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid?
The canonical SMILES for (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)[C@H](CCCCC(C)O)C(=O)O.
What is the InChIKey of (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid?
The InChIKey is SPTZQYLKDFWPGO-NETXQHHPSA-N. The full InChI is InChI=1S/C11H18O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h7,9,12H,2-6H2,1H3,(H,13,14)(H,15,16)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid?
(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid has a molecular weight of 230.26 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 177400028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).