dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate

C18H32O4 — CID 90310945

IUPACdipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)=C(CC(C)C)CC(C)C
InChIInChI=1S/C18H32O4/c1-7-9-21-17(19)16(18(20)22-10-8-2)15(11-13(3)4)12-14(5)6/h13-14H,7-12H2,1-6H3
InChIKeySEYIXXSZTQAYDY-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds10

About dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate

dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate (PubChem CID 90310945) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate
PubChem CID90310945
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namedipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)=C(CC(C)C)CC(C)C
InChIInChI=1S/C18H32O4/c1-7-9-21-17(19)16(18(20)22-10-8-2)15(11-13(3)4)12-14(5)6/h13-14H,7-12H2,1-6H3
InChIKeySEYIXXSZTQAYDY-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate?
The IUPAC name of dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate (CID 90310945) is dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate.
What is the SMILES notation for dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate?
The canonical SMILES for dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate is CCCOC(=O)C(C(=O)OCCC)=C(CC(C)C)CC(C)C.
What is the InChIKey of dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate?
The InChIKey is SEYIXXSZTQAYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-7-9-21-17(19)16(18(20)22-10-8-2)15(11-13(3)4)12-14(5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate?
dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate is sourced from PubChem (CID 90310945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).