dibutyl 2-methylidenebutanedioate;diethyl decanedioate

C27H48O8 — CID 158717623

IUPACdibutyl 2-methylidenebutanedioate;diethyl decanedioate
SMILESC=C(CC(=O)OCCCC)C(=O)OCCCC.CCOC(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C14H26O4.C13H22O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2;1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-12H2,1-2H3;3-10H2,1-2H3
InChIKeyIJNBGMDHWGRIKX-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.85
Rot. Bonds20

About dibutyl 2-methylidenebutanedioate;diethyl decanedioate

dibutyl 2-methylidenebutanedioate;diethyl decanedioate (PubChem CID 158717623) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is dibutyl 2-methylidenebutanedioate;diethyl decanedioate.

Molecular Properties

Compound Namedibutyl 2-methylidenebutanedioate;diethyl decanedioate
PubChem CID158717623
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Namedibutyl 2-methylidenebutanedioate;diethyl decanedioate
SMILESC=C(CC(=O)OCCCC)C(=O)OCCCC.CCOC(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C14H26O4.C13H22O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2;1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-12H2,1-2H3;3-10H2,1-2H3
InChIKeyIJNBGMDHWGRIKX-UHFFFAOYSA-N
XLogP5.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze dibutyl 2-methylidenebutanedioate;diethyl decanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
dibutyl heptadecanedioate
CID 87117348
butyl 2-methylideneoctanoate
CID 23364330
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-methylidenebutanedioate;diethyl decanedioate?
The IUPAC name of dibutyl 2-methylidenebutanedioate;diethyl decanedioate (CID 158717623) is dibutyl 2-methylidenebutanedioate;diethyl decanedioate.
What is the SMILES notation for dibutyl 2-methylidenebutanedioate;diethyl decanedioate?
The canonical SMILES for dibutyl 2-methylidenebutanedioate;diethyl decanedioate is C=C(CC(=O)OCCCC)C(=O)OCCCC.CCOC(=O)CCCCCCCCC(=O)OCC.
What is the InChIKey of dibutyl 2-methylidenebutanedioate;diethyl decanedioate?
The InChIKey is IJNBGMDHWGRIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C13H22O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2;1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-12H2,1-2H3;3-10H2,1-2H3.
What are the key properties of dibutyl 2-methylidenebutanedioate;diethyl decanedioate?
dibutyl 2-methylidenebutanedioate;diethyl decanedioate has a molecular weight of 500.67 g/mol, XLogP of 5.85, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-methylidenebutanedioate;diethyl decanedioate is sourced from PubChem (CID 158717623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).