2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid

C18H28O6 — CID 174919963

IUPAC2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
SMILESC=CC(=O)OC(C)C(CCCCCC)(C(=O)O)C(C)OC(=O)C=C
InChIInChI=1S/C18H28O6/c1-6-9-10-11-12-18(17(21)22,13(4)23-15(19)7-2)14(5)24-16(20)8-3/h7-8,13-14H,2-3,6,9-12H2,1,4-5H3,(H,21,22)
InChIKeyITPHOPPNVWIESG-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.26
Rot. Bonds12

About 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid

2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid (PubChem CID 174919963) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid.

Molecular Properties

Compound Name2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
PubChem CID174919963
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
SMILESC=CC(=O)OC(C)C(CCCCCC)(C(=O)O)C(C)OC(=O)C=C
InChIInChI=1S/C18H28O6/c1-6-9-10-11-12-18(17(21)22,13(4)23-15(19)7-2)14(5)24-16(20)8-3/h7-8,13-14H,2-3,6,9-12H2,1,4-5H3,(H,21,22)
InChIKeyITPHOPPNVWIESG-UHFFFAOYSA-N
XLogP3.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
dodecan-3-yl prop-2-enoate
CID 543279
1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate
CID 20511489
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octadecan-6-yl prop-2-enoate
CID 91523695
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
[1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate
CID 139612133
tridecan-5-yl prop-2-enoate
CID 141073146
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid?
The IUPAC name of 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid (CID 174919963) is 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid.
What is the SMILES notation for 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid?
The canonical SMILES for 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid is C=CC(=O)OC(C)C(CCCCCC)(C(=O)O)C(C)OC(=O)C=C.
What is the InChIKey of 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid?
The InChIKey is ITPHOPPNVWIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-6-9-10-11-12-18(17(21)22,13(4)23-15(19)7-2)14(5)24-16(20)8-3/h7-8,13-14H,2-3,6,9-12H2,1,4-5H3,(H,21,22).
What are the key properties of 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid?
2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid is sourced from PubChem (CID 174919963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).