dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate

C19H34O4 — CID 123455799

IUPACdimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCCCCCCCC(C(=O)OC)=C(C(=O)OC)C(C)C
InChIInChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-13-14-16(18(20)22-4)17(15(2)3)19(21)23-5/h15H,6-14H2,1-5H3
InChIKeyPZNJUHGECJXJGY-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds12

About dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate

dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate (PubChem CID 123455799) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
PubChem CID123455799
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namedimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCCCCCCCC(C(=O)OC)=C(C(=O)OC)C(C)C
InChIInChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-13-14-16(18(20)22-4)17(15(2)3)19(21)23-5/h15H,6-14H2,1-5H3
InChIKeyPZNJUHGECJXJGY-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.82
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

dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
CID 88550673
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
CID 88549482
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123205619
8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid
CID 173034674
methyl 2-ethyl-3-fluoronon-2-enoate
CID 174824255
4-methoxypentadecan-5-one
CID 116708152

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate (CID 123455799) is dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate is CCCCCCCCCCC(C(=O)OC)=C(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate?
The InChIKey is PZNJUHGECJXJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-13-14-16(18(20)22-4)17(15(2)3)19(21)23-5/h15H,6-14H2,1-5H3.
What are the key properties of dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate?
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate has a molecular weight of 326.48 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 123455799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).