(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid

C14H22O4 — CID 87065606

IUPAC(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
SMILESCCC(C)/C(=C/C=C(\C(=O)O)C(C)CC)C(=O)O
InChIInChI=1S/C14H22O4/c1-5-9(3)11(13(15)16)7-8-12(14(17)18)10(4)6-2/h7-10H,5-6H2,1-4H3,(H,15,16)(H,17,18)/b11-7-,12-8-
InChIKeyDPDUCCJOGLZFRA-OXAWKVHCSA-N
MW254.33 g/mol
LogP3.10
Rot. Bonds7

About (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid

(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid (PubChem CID 87065606) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
PubChem CID87065606
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
SMILESCCC(C)/C(=C/C=C(\C(=O)O)C(C)CC)C(=O)O
InChIInChI=1S/C14H22O4/c1-5-9(3)11(13(15)16)7-8-12(14(17)18)10(4)6-2/h7-10H,5-6H2,1-4H3,(H,15,16)(H,17,18)/b11-7-,12-8-
InChIKeyDPDUCCJOGLZFRA-OXAWKVHCSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.10
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

(2E)-2-butan-2-ylpenta-2,4-dienoic acid
CID 129274160
2-ethylidene-3-methylpentanoic acid
CID 53446763
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
bis(2-methylbutanoic acid);nickel
CID 170549792
CID 88513173
CID 88513173
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3,3-diethyl-5-methylheptan-4-one
CID 13379790
(E)-2,3,4-trimethylhex-2-enoic acid
CID 22726174

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid?
The IUPAC name of (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid (CID 87065606) is (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid.
What is the SMILES notation for (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid?
The canonical SMILES for (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid is CCC(C)/C(=C/C=C(\C(=O)O)C(C)CC)C(=O)O.
What is the InChIKey of (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid?
The InChIKey is DPDUCCJOGLZFRA-OXAWKVHCSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9(3)11(13(15)16)7-8-12(14(17)18)10(4)6-2/h7-10H,5-6H2,1-4H3,(H,15,16)(H,17,18)/b11-7-,12-8-.
What are the key properties of (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid?
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid has a molecular weight of 254.33 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid is sourced from PubChem (CID 87065606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).