2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate

C24H42O4 — CID 87287852

IUPAC2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
SMILESC=C(CC(CC)CCCC)C(=O)OCCOC(=O)C(=C)CC(CC)CCCC
InChIInChI=1S/C24H42O4/c1-7-11-13-21(9-3)17-19(5)23(25)27-15-16-28-24(26)20(6)18-22(10-4)14-12-8-2/h21-22H,5-18H2,1-4H3
InChIKeyBDMPPMCQKREAGB-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.40
Rot. Bonds17

About 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate

2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate (PubChem CID 87287852) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate.

Molecular Properties

Compound Name2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
PubChem CID87287852
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
SMILESC=C(CC(CC)CCCC)C(=O)OCCOC(=O)C(=C)CC(CC)CCCC
InChIInChI=1S/C24H42O4/c1-7-11-13-21(9-3)17-19(5)23(25)27-15-16-28-24(26)20(6)18-22(10-4)14-12-8-2/h21-22H,5-18H2,1-4H3
InChIKeyBDMPPMCQKREAGB-UHFFFAOYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
CID 87087693
2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
CID 88764212
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
CID 139937953
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
CID 162408150
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
4-ethyl-2-propoxynon-1-ene
CID 156639952
methyl 4-ethyl-2-oxooctanoate
CID 87175100
2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate
CID 91159150
3-ethylheptaneperoxoic acid
CID 54542102

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate?
The IUPAC name of 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate (CID 87287852) is 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate.
What is the SMILES notation for 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate?
The canonical SMILES for 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate is C=C(CC(CC)CCCC)C(=O)OCCOC(=O)C(=C)CC(CC)CCCC.
What is the InChIKey of 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate?
The InChIKey is BDMPPMCQKREAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-7-11-13-21(9-3)17-19(5)23(25)27-15-16-28-24(26)20(6)18-22(10-4)14-12-8-2/h21-22H,5-18H2,1-4H3.
What are the key properties of 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate?
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate has a molecular weight of 394.60 g/mol, XLogP of 6.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate is sourced from PubChem (CID 87287852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).