dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate

C19H34O4 — CID 89106717

IUPACdibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate
SMILESCCCCOC(=O)C(=CC(C)C)C(C(=O)OCCCC)C(C)C
InChIInChI=1S/C19H34O4/c1-7-9-11-22-18(20)16(13-14(3)4)17(15(5)6)19(21)23-12-10-8-2/h13-15,17H,7-12H2,1-6H3
InChIKeyDJZUIFHHDSFTPT-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.53
Rot. Bonds11

About dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate

dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate (PubChem CID 89106717) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate.

Molecular Properties

Compound Namedibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate
PubChem CID89106717
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namedibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate
SMILESCCCCOC(=O)C(=CC(C)C)C(C(=O)OCCCC)C(C)C
InChIInChI=1S/C19H34O4/c1-7-9-11-22-18(20)16(13-14(3)4)17(15(5)6)19(21)23-12-10-8-2/h13-15,17H,7-12H2,1-6H3
InChIKeyDJZUIFHHDSFTPT-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.53
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

dibutyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311483
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;dibutyl oxalate
CID 175057200
butyl 3-bromo-2-oxopropanoate
CID 23332070
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl 3-hydroxy-2-methylpropanoate
CID 14114440

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate?
The IUPAC name of dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate (CID 89106717) is dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate.
What is the SMILES notation for dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate?
The canonical SMILES for dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate is CCCCOC(=O)C(=CC(C)C)C(C(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate?
The InChIKey is DJZUIFHHDSFTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-7-9-11-22-18(20)16(13-14(3)4)17(15(5)6)19(21)23-12-10-8-2/h13-15,17H,7-12H2,1-6H3.
What are the key properties of dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate?
dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate is sourced from PubChem (CID 89106717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).