1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C22H38O7 — CID 166506025

IUPAC1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCCCCCCCCOC(C)(C)C
InChIInChI=1S/C22H38O7/c1-18(2)21(25)28-17-16-27-20(24)13-12-19(23)26-14-10-8-6-7-9-11-15-29-22(3,4)5/h1,6-17H2,2-5H3
InChIKeyRWALTZRSIOVBIF-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.13
Rot. Bonds16

About 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 166506025) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID166506025
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCCCCCCCCOC(C)(C)C
InChIInChI=1S/C22H38O7/c1-18(2)21(25)28-17-16-27-20(24)13-12-19(23)26-14-10-8-6-7-9-11-15-29-22(3,4)5/h1,6-17H2,2-5H3
InChIKeyRWALTZRSIOVBIF-UHFFFAOYSA-N
XLogP4.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium
CID 88952296
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
4-(2-methoxypropan-2-yloxy)butyl 2-methylprop-2-enoate
CID 139724088

Frequently Asked Questions

What is the IUPAC name of 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 166506025) is 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OCCCCCCCCOC(C)(C)C.
What is the InChIKey of 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is RWALTZRSIOVBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-18(2)21(25)28-17-16-27-20(24)13-12-19(23)26-14-10-8-6-7-9-11-15-29-22(3,4)5/h1,6-17H2,2-5H3.
What are the key properties of 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 414.54 g/mol, XLogP of 4.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 166506025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).