bis(7-methyloctyl) 2-methylidenebutanedioate

C23H42O4 — CID 89414973

IUPACbis(7-methyloctyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C23H42O4/c1-19(2)14-10-6-8-12-16-26-22(24)18-21(5)23(25)27-17-13-9-7-11-15-20(3)4/h19-20H,5-18H2,1-4H3
InChIKeyPRQGBNPXCOUTLT-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.23
Rot. Bonds17

About bis(7-methyloctyl) 2-methylidenebutanedioate

bis(7-methyloctyl) 2-methylidenebutanedioate (PubChem CID 89414973) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is bis(7-methyloctyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(7-methyloctyl) 2-methylidenebutanedioate
PubChem CID89414973
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namebis(7-methyloctyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C23H42O4/c1-19(2)14-10-6-8-12-16-26-22(24)18-21(5)23(25)27-17-13-9-7-11-15-20(3)4/h19-20H,5-18H2,1-4H3
InChIKeyPRQGBNPXCOUTLT-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.23
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

4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
CID 175436022
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
bis(6-methylheptyl) propanedioate
CID 141192474
8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 165388741
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
bis(14-methylpentadecyl) oxalate
CID 88541014
3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
dipentyl 2-methylidenebutanedioate
CID 18618577
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
8-methylnonyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 165388739

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) 2-methylidenebutanedioate?
The IUPAC name of bis(7-methyloctyl) 2-methylidenebutanedioate (CID 89414973) is bis(7-methyloctyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(7-methyloctyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(7-methyloctyl) 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C.
What is the InChIKey of bis(7-methyloctyl) 2-methylidenebutanedioate?
The InChIKey is PRQGBNPXCOUTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-19(2)14-10-6-8-12-16-26-22(24)18-21(5)23(25)27-17-13-9-7-11-15-20(3)4/h19-20H,5-18H2,1-4H3.
What are the key properties of bis(7-methyloctyl) 2-methylidenebutanedioate?
bis(7-methyloctyl) 2-methylidenebutanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.23, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) 2-methylidenebutanedioate is sourced from PubChem (CID 89414973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).