4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid

C18H26O6 — CID 54320826

IUPAC4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
SMILESCCC(C)(C)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C18H26O6/c1-7-17(5,6)18(8-11(2)14(19)20,9-12(3)15(21)22)10-13(4)16(23)24/h8-10H,7H2,1-6H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeySRNNPGANGRQTOJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.50
Rot. Bonds8

About 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid

4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid (PubChem CID 54320826) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
PubChem CID54320826
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
SMILESCCC(C)(C)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C18H26O6/c1-7-17(5,6)18(8-11(2)14(19)20,9-12(3)15(21)22)10-13(4)16(23)24/h8-10H,7H2,1-6H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeySRNNPGANGRQTOJ-UHFFFAOYSA-N
XLogP3.50
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-diamino-2-methylpent-2-enoic acid
CID 173162988
4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 57320449
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
CID 175503380
2-methyl-3-(3-methylpentan-3-ylamino)prop-2-enoic acid
CID 90284740
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 54389591
2-bromo-2-(2-methylbutan-2-yl)propanedioic acid
CID 12673913
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid
CID 87262359

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid?
The IUPAC name of 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid (CID 54320826) is 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid.
What is the SMILES notation for 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid?
The canonical SMILES for 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid is CCC(C)(C)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)C=C(C)C(=O)O.
What is the InChIKey of 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid?
The InChIKey is SRNNPGANGRQTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-7-17(5,6)18(8-11(2)14(19)20,9-12(3)15(21)22)10-13(4)16(23)24/h8-10H,7H2,1-6H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid?
4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid has a molecular weight of 338.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid is sourced from PubChem (CID 54320826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).