4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid

C13H22O4 — CID 175436022

IUPAC4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCC(C)C)C(=O)O
InChIInChI=1S/C13H22O4/c1-10(2)7-5-4-6-8-17-12(14)9-11(3)13(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyRXRHHZVDHLERHB-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds9

About 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid

4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid (PubChem CID 175436022) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
PubChem CID175436022
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCC(C)C)C(=O)O
InChIInChI=1S/C13H22O4/c1-10(2)7-5-4-6-8-17-12(14)9-11(3)13(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyRXRHHZVDHLERHB-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
bis(6-methylheptyl) propanedioate
CID 141192474
3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
9-methyldecyl 13-methyltetradecanoate
CID 139914399
10-methylundecyl 9-methyldecanoate
CID 139914472
6-methylheptyl 2-hydroxyacetate
CID 139509874
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
15-methylhexadecyl 4-methylpentanoate
CID 175048377

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid (CID 175436022) is 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)OCCCCCC(C)C)C(=O)O.
What is the InChIKey of 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid?
The InChIKey is RXRHHZVDHLERHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)7-5-4-6-8-17-12(14)9-11(3)13(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid?
4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 175436022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).