1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate

C24H42O4 — CID 139708320

IUPAC1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C24H42O4/c1-5-7-9-11-13-14-16-18-20-28-24(26)22(4)21(3)23(25)27-19-17-15-12-10-8-6-2/h3-20H2,1-2H3
InChIKeyXGKQRRNFJRUHLD-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.69
Rot. Bonds19

About 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate

1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate (PubChem CID 139708320) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
PubChem CID139708320
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C24H42O4/c1-5-7-9-11-13-14-16-18-20-28-24(26)22(4)21(3)23(25)27-19-17-15-12-10-8-6-2/h3-20H2,1-2H3
InChIKeyXGKQRRNFJRUHLD-UHFFFAOYSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.69
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
ditridecyl oxalate
CID 18377796
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
dodecyl 2-trimethylsilylprop-2-enoate
CID 139634239
methane;nonyl 2-methylprop-2-enoate
CID 174847930
tetradecyl 2-chloroprop-2-enoate
CID 54118378
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
tetradecyl 2-sulfanylprop-2-enoate
CID 150466846

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate?
The IUPAC name of 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate (CID 139708320) is 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate.
What is the SMILES notation for 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate?
The canonical SMILES for 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate is C=C(C(=C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate?
The InChIKey is XGKQRRNFJRUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-7-9-11-13-14-16-18-20-28-24(26)22(4)21(3)23(25)27-19-17-15-12-10-8-6-2/h3-20H2,1-2H3.
What are the key properties of 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate?
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate has a molecular weight of 394.60 g/mol, XLogP of 6.69, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate is sourced from PubChem (CID 139708320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).