3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid

C17H22O9 — CID 173039953

IUPAC3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid
SMILESCCCC=C(CC(=O)O)C(=O)OC(=O)OC(=O)C(=CCCC)CC(=O)O
InChIInChI=1S/C17H22O9/c1-3-5-7-11(9-13(18)19)15(22)25-17(24)26-16(23)12(8-6-4-2)10-14(20)21/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQMCGXZUGDGKHLC-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.60
Rot. Bonds10

About 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid

3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid (PubChem CID 173039953) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid
PubChem CID173039953
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid
SMILESCCCC=C(CC(=O)O)C(=O)OC(=O)OC(=O)C(=CCCC)CC(=O)O
InChIInChI=1S/C17H22O9/c1-3-5-7-11(9-13(18)19)15(22)25-17(24)26-16(23)12(8-6-4-2)10-14(20)21/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQMCGXZUGDGKHLC-UHFFFAOYSA-N
XLogP2.60
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-ethylhex-2-enoyl] (Z)-2-ethylhex-2-enoate
CID 87703227
3-butoxycarbonyloct-3-enoic acid
CID 54112020
3-hydroxyhept-3-enoic acid
CID 173143432
2-octadecylidenebutanedioic acid
CID 141239026
2-ethoxyacetic acid;2-ethylhex-2-enoic acid
CID 173257029
(2-ethoxyacetyl) 2-ethylhex-2-enoate
CID 173257030
(E)-2-ethylhex-2-enamide
CID 87982228
(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid
CID 14116063
prop-2-enyl 2-ethylhex-2-enoate
CID 139948290
methyl 2-prop-2-enylhex-2-enoate
CID 174771854
2-propylhex-2-eneperoxoic acid
CID 175435177
methyl (E)-2-methylhex-2-enoate
CID 5364816

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid?
The IUPAC name of 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid (CID 173039953) is 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid is CCCC=C(CC(=O)O)C(=O)OC(=O)OC(=O)C(=CCCC)CC(=O)O.
What is the InChIKey of 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid?
The InChIKey is QMCGXZUGDGKHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O9/c1-3-5-7-11(9-13(18)19)15(22)25-17(24)26-16(23)12(8-6-4-2)10-14(20)21/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid?
3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid has a molecular weight of 370.35 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid is sourced from PubChem (CID 173039953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).