8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate

C28H50O5 — CID 165388741

IUPAC8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
SMILESC=C(COCC(=C)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H50O5/c1-23(2)17-13-9-7-11-15-19-32-27(29)25(5)21-31-22-26(6)28(30)33-20-16-12-8-10-14-18-24(3)4/h23-24H,5-22H2,1-4H3
InChIKeyCTXBXQCGOWBGAW-UHFFFAOYSA-N
MW466.70 g/mol
LogP7.20
Rot. Bonds22

About 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate

8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate (PubChem CID 165388741) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate.

Molecular Properties

Compound Name8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
PubChem CID165388741
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
SMILESC=C(COCC(=C)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H50O5/c1-23(2)17-13-9-7-11-15-19-32-27(29)25(5)21-31-22-26(6)28(30)33-20-16-12-8-10-14-18-24(3)4/h23-24H,5-22H2,1-4H3
InChIKeyCTXBXQCGOWBGAW-UHFFFAOYSA-N
XLogP7.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 57.20
H-Bond Donors ≤ 50
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

8-methylnonyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 165388739
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
bis(14-methylpentadecyl) oxalate
CID 88541014
3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
CID 139747803
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
bis(8-methylnonyl) carbonate
CID 23302119
bis(4-methylpentyl) oxalate
CID 6420411
pentyl 5-methyl-2-methylidenehexanoate
CID 175083218
16-methylheptadecyl carbamate
CID 175072884
6-methylheptyl acetate
CID 175958030
14-methylpentadecyl carbamate
CID 175375850

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
The IUPAC name of 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate (CID 165388741) is 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate.
What is the SMILES notation for 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
The canonical SMILES for 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate is C=C(COCC(=C)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C.
What is the InChIKey of 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
The InChIKey is CTXBXQCGOWBGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5/c1-23(2)17-13-9-7-11-15-19-32-27(29)25(5)21-31-22-26(6)28(30)33-20-16-12-8-10-14-18-24(3)4/h23-24H,5-22H2,1-4H3.
What are the key properties of 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate has a molecular weight of 466.70 g/mol, XLogP of 7.20, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate is sourced from PubChem (CID 165388741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).