2-(5-methylheptan-3-yl)propanedioic acid

C11H20O4 — CID 175206288

IUPAC2-(5-methylheptan-3-yl)propanedioic acid
SMILESCCC(C)CC(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-7(3)6-8(5-2)9(10(12)13)11(14)15/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyWHKVITJXKVVUNH-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.23
Rot. Bonds7

About 2-(5-methylheptan-3-yl)propanedioic acid

2-(5-methylheptan-3-yl)propanedioic acid (PubChem CID 175206288) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(5-methylheptan-3-yl)propanedioic acid.

Molecular Properties

Compound Name2-(5-methylheptan-3-yl)propanedioic acid
PubChem CID175206288
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-(5-methylheptan-3-yl)propanedioic acid
SMILESCCC(C)CC(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-7(3)6-8(5-2)9(10(12)13)11(14)15/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyWHKVITJXKVVUNH-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(8-methyldecan-3-yl)propanedioic acid
CID 21074367
(2R,4S,6S,8S)-2,4,6,8-tetramethyldecanoic acid
CID 163059027
2,4,6,8-tetramethyldecanoic acid
CID 5312348
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
carbonic acid;3-methylpentane
CID 173481374
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884
(2R,4S)-2,4-dihydroxy-3-[(2R)-2-methylbutyl]pentanedioic acid
CID 101365578
5-ethyl-3,6,8-trimethyldecane
CID 173141656
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
3-(difluoromethyl)-5-methylheptane
CID 139354696
(4R)-2-ethoxy-4-methylhexanoic acid
CID 142224466
3-hydroxy-2,4,6-trimethyloctanoic acid
CID 14753157

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylheptan-3-yl)propanedioic acid?
The IUPAC name of 2-(5-methylheptan-3-yl)propanedioic acid (CID 175206288) is 2-(5-methylheptan-3-yl)propanedioic acid.
What is the SMILES notation for 2-(5-methylheptan-3-yl)propanedioic acid?
The canonical SMILES for 2-(5-methylheptan-3-yl)propanedioic acid is CCC(C)CC(CC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(5-methylheptan-3-yl)propanedioic acid?
The InChIKey is WHKVITJXKVVUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-7(3)6-8(5-2)9(10(12)13)11(14)15/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-(5-methylheptan-3-yl)propanedioic acid?
2-(5-methylheptan-3-yl)propanedioic acid has a molecular weight of 216.28 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylheptan-3-yl)propanedioic acid is sourced from PubChem (CID 175206288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).