2-(8-methyldecan-3-yl)propanedioic acid

C14H26O4 — CID 21074367

IUPAC2-(8-methyldecan-3-yl)propanedioic acid
SMILESCCC(C)CCCCC(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C14H26O4/c1-4-10(3)8-6-7-9-11(5-2)12(13(15)16)14(17)18/h10-12H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHUPFWSYGMWNBIH-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.40
Rot. Bonds10

About 2-(8-methyldecan-3-yl)propanedioic acid

2-(8-methyldecan-3-yl)propanedioic acid (PubChem CID 21074367) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(8-methyldecan-3-yl)propanedioic acid.

Molecular Properties

Compound Name2-(8-methyldecan-3-yl)propanedioic acid
PubChem CID21074367
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-(8-methyldecan-3-yl)propanedioic acid
SMILESCCC(C)CCCCC(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C14H26O4/c1-4-10(3)8-6-7-9-11(5-2)12(13(15)16)14(17)18/h10-12H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHUPFWSYGMWNBIH-UHFFFAOYSA-N
XLogP3.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylheptan-3-yl)propanedioic acid
CID 175206288
(2R,6R)-2,6-dimethyloctanoic acid
CID 100977919
2-amino-8-methyldecanoic acid
CID 167110003
(18R)-18-methylicosanoic acid
CID 71587706
acetic acid;9-methylundecan-1-ol
CID 71407241
acetic acid;2,6-dimethyloctane;hexane;2-methylheptane
CID 173300311
(3R,7R)-3,7-dimethylnonane
CID 42626759
2-(4-methylundecan-2-yl)propanedioic acid
CID 118536076
3-ethyl-4,8-dimethyldecane
CID 57491716
14-methylhexadecan-1-ol
CID 5283264
(11S)-11-methyltridecan-1-ol
CID 71389600
(7S)-7-methylnonan-1-ol
CID 11105641

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyldecan-3-yl)propanedioic acid?
The IUPAC name of 2-(8-methyldecan-3-yl)propanedioic acid (CID 21074367) is 2-(8-methyldecan-3-yl)propanedioic acid.
What is the SMILES notation for 2-(8-methyldecan-3-yl)propanedioic acid?
The canonical SMILES for 2-(8-methyldecan-3-yl)propanedioic acid is CCC(C)CCCCC(CC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(8-methyldecan-3-yl)propanedioic acid?
The InChIKey is HUPFWSYGMWNBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-10(3)8-6-7-9-11(5-2)12(13(15)16)14(17)18/h10-12H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(8-methyldecan-3-yl)propanedioic acid?
2-(8-methyldecan-3-yl)propanedioic acid has a molecular weight of 258.36 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyldecan-3-yl)propanedioic acid is sourced from PubChem (CID 21074367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).