(4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate

C18H26O5 — CID 170693309

IUPAC(4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate
SMILESC=CC(=O)CC(CCC)C(=O)OC(=O)C(CCC)CC(=O)C=C
InChIInChI=1S/C18H26O5/c1-5-9-13(11-15(19)7-3)17(21)23-18(22)14(10-6-2)12-16(20)8-4/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyADUJFAFONRVUHR-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.18
Rot. Bonds12

About (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate

(4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate (PubChem CID 170693309) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate.

Molecular Properties

Compound Name(4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate
PubChem CID170693309
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate
SMILESC=CC(=O)CC(CCC)C(=O)OC(=O)C(CCC)CC(=O)C=C
InChIInChI=1S/C18H26O5/c1-5-9-13(11-15(19)7-3)17(21)23-18(22)14(10-6-2)12-16(20)8-4/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyADUJFAFONRVUHR-UHFFFAOYSA-N
XLogP3.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
CID 58421170
tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate
CID 58443781
2-Oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate
CID 58461742
Ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate
CID 158153768
2-Prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate
CID 169221771
(3-Oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate
CID 169221784
(2,2-Dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
CID 169221805
(3-Ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate
CID 169221835
(2,2,3-Trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate
CID 169221873
(5-Methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate
CID 170693295
(2-Butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate
CID 170693298
(2-Ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate
CID 170693299

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate?
The IUPAC name of (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate (CID 170693309) is (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate.
What is the SMILES notation for (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate?
The canonical SMILES for (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate is C=CC(=O)CC(CCC)C(=O)OC(=O)C(CCC)CC(=O)C=C.
What is the InChIKey of (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate?
The InChIKey is ADUJFAFONRVUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-9-13(11-15(19)7-3)17(21)23-18(22)14(10-6-2)12-16(20)8-4/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate?
(4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate has a molecular weight of 322.40 g/mol, XLogP of 3.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate is sourced from PubChem (CID 170693309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).