2-hexyl-3-methylidenebutanedioate

C11H16O4-2 — CID 23311559

IUPAC2-hexyl-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CCCCCC)C(=O)[O-]
InChIInChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/p-2
InChIKeyHKMDCNSGDQBQLI-UHFFFAOYSA-L
MW212.24 g/mol
LogP-0.37
Rot. Bonds8

About 2-hexyl-3-methylidenebutanedioate

2-hexyl-3-methylidenebutanedioate (PubChem CID 23311559) has the molecular formula C11H16O4-2 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-hexyl-3-methylidenebutanedioate.

Molecular Properties

Compound Name2-hexyl-3-methylidenebutanedioate
PubChem CID23311559
Molecular FormulaC11H16O4-2
Molecular Weight212.24 g/mol
Exact Mass212.11
IUPAC Name2-hexyl-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CCCCCC)C(=O)[O-]
InChIInChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/p-2
InChIKeyHKMDCNSGDQBQLI-UHFFFAOYSA-L
XLogP-0.37
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

lithium;potassium;2-octylpropanedioate
CID 139411809
lithium;potassium;2-decylpropanedioate
CID 139411999
potassium;sodium;2-octylpropanedioate
CID 139411906
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
diazanium;2-hexadecylpropanedioate
CID 156776490
dilithium;2-pentylpropanedioate
CID 139411543
aluminum tris(2-acetylhexadecanoate)
CID 22342207
aluminum tris(2-acetyltetradecanoate)
CID 22342279
magnesium 2-(2-pentyltetradecyl)propanedioate
CID 175226063
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methylidenebutanedioate?
The IUPAC name of 2-hexyl-3-methylidenebutanedioate (CID 23311559) is 2-hexyl-3-methylidenebutanedioate.
What is the SMILES notation for 2-hexyl-3-methylidenebutanedioate?
The canonical SMILES for 2-hexyl-3-methylidenebutanedioate is C=C(C(=O)[O-])C(CCCCCC)C(=O)[O-].
What is the InChIKey of 2-hexyl-3-methylidenebutanedioate?
The InChIKey is HKMDCNSGDQBQLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/p-2.
What are the key properties of 2-hexyl-3-methylidenebutanedioate?
2-hexyl-3-methylidenebutanedioate has a molecular weight of 212.24 g/mol, XLogP of -0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methylidenebutanedioate is sourced from PubChem (CID 23311559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).