2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid

C15H24O4 — CID 87395007

IUPAC2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid
SMILESC=C(C=C(CCC(CC)CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C15H24O4/c1-4-6-7-12(5-2)8-9-13(15(18)19)10-11(3)14(16)17/h10,12H,3-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPCFXSQDKMCMYOQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.63
Rot. Bonds10

About 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid

2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid (PubChem CID 87395007) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid.

Molecular Properties

Compound Name2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid
PubChem CID87395007
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid
SMILESC=C(C=C(CCC(CC)CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C15H24O4/c1-4-6-7-12(5-2)8-9-13(15(18)19)10-11(3)14(16)17/h10,12H,3-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPCFXSQDKMCMYOQ-UHFFFAOYSA-N
XLogP3.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-methylnon-1-ene
CID 23205953
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
8-ethyl-2-methylidenehenicosanoic acid
CID 23001942
5-ethyl-2-methylidenenonanoic acid;9-methyl-2-methylidenedecanoic acid
CID 87527831
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
7-ethylundecan-3-one
CID 64522719
2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
CID 173274924
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
4-ethylnonanethioic S-acid
CID 57093694

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid?
The IUPAC name of 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid (CID 87395007) is 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid.
What is the SMILES notation for 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid?
The canonical SMILES for 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid is C=C(C=C(CCC(CC)CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid?
The InChIKey is PCFXSQDKMCMYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-6-7-12(5-2)8-9-13(15(18)19)10-11(3)14(16)17/h10,12H,3-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid?
2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid has a molecular weight of 268.35 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid is sourced from PubChem (CID 87395007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).