(E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid

C14H20O7 — CID 71620249

IUPAC(E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid
SMILESCOCOC(=O)/C=C(\C=C\CCCCC(=O)O)CC(=O)O
InChIInChI=1S/C14H20O7/c1-20-10-21-14(19)9-11(8-13(17)18)6-4-2-3-5-7-12(15)16/h4,6,9H,2-3,5,7-8,10H2,1H3,(H,15,16)(H,17,18)/b6-4+,11-9+
InChIKeyKDFLSIDIXQHJAY-HBWGMBCBSA-N
MW300.31 g/mol
LogP1.74
Rot. Bonds11

About (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid

(E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid (PubChem CID 71620249) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid.

Molecular Properties

Compound Name(E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid
PubChem CID71620249
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid
SMILESCOCOC(=O)/C=C(\C=C\CCCCC(=O)O)CC(=O)O
InChIInChI=1S/C14H20O7/c1-20-10-21-14(19)9-11(8-13(17)18)6-4-2-3-5-7-12(15)16/h4,6,9H,2-3,5,7-8,10H2,1H3,(H,15,16)(H,17,18)/b6-4+,11-9+
InChIKeyKDFLSIDIXQHJAY-HBWGMBCBSA-N
XLogP1.74
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate
CID 132558708
3-(2-Ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid
CID 11310953
Dimethyl cyclohepta-1,3-diene-1,2-dicarboxylate
CID 66809473
4-But-2-enoxycarbonyl-5-methylidenecyclohexa-1,3-diene-1-carboxylic acid
CID 67807084
3-(4,4-Dimethoxycyclohexa-1,5-dien-1-yl)propanoic acid
CID 70386578
10-Methylidene-3,5-dioxabicyclo[5.2.2]undeca-1(9),7-diene-2,6-dione;hydrate
CID 70580051
5-Methoxycarbonylnona-2,4-dienoic acid
CID 87458143
4-(2-Methoxycarbonyloct-1-en-4-ylidene)pent-2-enedioic acid
CID 88060085
4-(5-Methoxycarbonylhex-5-en-3-ylidene)pent-2-enedioic acid
CID 88218579
4-(5-Methoxycarbonylhex-5-en-3-ylidene)-2-methylpent-2-enedioic acid
CID 88218643
2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 88762471
2-Butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid
CID 88763813

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid?
The IUPAC name of (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid (CID 71620249) is (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid.
What is the SMILES notation for (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid?
The canonical SMILES for (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid is COCOC(=O)/C=C(\C=C\CCCCC(=O)O)CC(=O)O.
What is the InChIKey of (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid?
The InChIKey is KDFLSIDIXQHJAY-HBWGMBCBSA-N. The full InChI is InChI=1S/C14H20O7/c1-20-10-21-14(19)9-11(8-13(17)18)6-4-2-3-5-7-12(15)16/h4,6,9H,2-3,5,7-8,10H2,1H3,(H,15,16)(H,17,18)/b6-4+,11-9+.
What are the key properties of (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid?
(E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid has a molecular weight of 300.31 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid is sourced from PubChem (CID 71620249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).