2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate

C18H26O5 — CID 169221771

IUPAC2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate
SMILESC=CC(=O)C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)C=C
InChIInChI=1S/C18H26O5/c1-5-9-11-13(15(19)7-3)17(21)23-18(22)14(12-10-6-2)16(20)8-4/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyYQTQKOIHCFGCCU-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.18
Rot. Bonds12

About 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate

2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate (PubChem CID 169221771) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate.

Molecular Properties

Compound Name2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate
PubChem CID169221771
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate
SMILESC=CC(=O)C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)C=C
InChIInChI=1S/C18H26O5/c1-5-9-11-13(15(19)7-3)17(21)23-18(22)14(12-10-6-2)16(20)8-4/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyYQTQKOIHCFGCCU-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

Methyl 2-acetyl-6-heptenoate
CID 10487736
Methyl 2-butanoylhexa-4,5-dienoate
CID 86099495
dimethyl (E)-2,9-diacetyl-8-ethenyldec-4-enedioate
CID 134979808
Ethyl 2-acetylhept-6-enoate
CID 10655573
Ethyl 3-oxo-2-prop-2-enylhexanoate
CID 15194283
Methyl 3-oxo-2-prop-2-enylhept-6-enoate
CID 10058513
6-Heptenoic acid, 3-oxo-2-(2-propenyl)-, ethyl ester
CID 10420638
Methyl 3-oxo-4-prop-2-enylhept-6-enoate
CID 11298522
Acryloyl-hexanoic-acid
CID 86606256
Ethyl 2-acetylhex-5-enoate;ethyl 3-oxobutanoate
CID 88197030
Tert-butyl 2-(2-methylpropanoyl)hept-6-enoate
CID 88565575
Ethyl 4-methyl-3-oxohept-6-enoate
CID 126749059

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate?
The IUPAC name of 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate (CID 169221771) is 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate.
What is the SMILES notation for 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate?
The canonical SMILES for 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate is C=CC(=O)C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)C=C.
What is the InChIKey of 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate?
The InChIKey is YQTQKOIHCFGCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-9-11-13(15(19)7-3)17(21)23-18(22)14(12-10-6-2)16(20)8-4/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate?
2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate 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 2-prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate is sourced from PubChem (CID 169221771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).