(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid

C10H16O4 — CID 88825768

IUPAC(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
SMILESCCC(C)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16O4/c1-3-8(2)6-7-14-10(13)5-4-9(11)12/h4-5,8H,3,6-7H2,1-2H3,(H,11,12)/b5-4+
InChIKeyZWMMYNINTQVVLR-SNAWJCMRSA-N
MW200.23 g/mol
LogP1.61
Rot. Bonds6

About (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid

(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid (PubChem CID 88825768) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
PubChem CID88825768
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
SMILESCCC(C)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16O4/c1-3-8(2)6-7-14-10(13)5-4-9(11)12/h4-5,8H,3,6-7H2,1-2H3,(H,11,12)/b5-4+
InChIKeyZWMMYNINTQVVLR-SNAWJCMRSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
CID 175016414
bis(3-methylpentyl) pentanedioate
CID 91706840
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
3-methylpentyl 2-methylbutanoate
CID 3019319
CID 87309385
CID 87309385

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid (CID 88825768) is (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid is CCC(C)CCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid?
The InChIKey is ZWMMYNINTQVVLR-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-8(2)6-7-14-10(13)5-4-9(11)12/h4-5,8H,3,6-7H2,1-2H3,(H,11,12)/b5-4+.
What are the key properties of (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid?
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 88825768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).