4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid

C18H26O8 — CID 57320449

IUPAC4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCC(=CC(C=C(C)C(=O)O)(C=C(C)C(=O)O)C(C)(O)C(C)(C)O)C(=O)O
InChIInChI=1S/C18H26O8/c1-10(13(19)20)7-18(8-11(2)14(21)22,9-12(3)15(23)24)17(6,26)16(4,5)25/h7-9,25-26H,1-6H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyOMFYRFONXLEESO-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.59
Rot. Bonds8

About 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid

4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid (PubChem CID 57320449) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
PubChem CID57320449
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCC(=CC(C=C(C)C(=O)O)(C=C(C)C(=O)O)C(C)(O)C(C)(C)O)C(=O)O
InChIInChI=1S/C18H26O8/c1-10(13(19)20)7-18(8-11(2)14(21)22,9-12(3)15(23)24)17(6,26)16(4,5)25/h7-9,25-26H,1-6H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyOMFYRFONXLEESO-UHFFFAOYSA-N
XLogP1.59
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid with MolForge

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Related Compounds

4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
CID 175503380
4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
CID 54320826
4,4-diamino-2-methylpent-2-enoic acid
CID 173162988
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 54389591
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid
CID 91374425
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?
The IUPAC name of 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid (CID 57320449) is 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid.
What is the SMILES notation for 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?
The canonical SMILES for 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid is CC(=CC(C=C(C)C(=O)O)(C=C(C)C(=O)O)C(C)(O)C(C)(C)O)C(=O)O.
What is the InChIKey of 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?
The InChIKey is OMFYRFONXLEESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-10(13(19)20)7-18(8-11(2)14(21)22,9-12(3)15(23)24)17(6,26)16(4,5)25/h7-9,25-26H,1-6H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?
4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid has a molecular weight of 370.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 57320449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).