dipentyl 2-butyl-2-cyclopentylbutanedioate

C23H42O4 — CID 150556200

IUPACdipentyl 2-butyl-2-cyclopentylbutanedioate
SMILESCCCCCOC(=O)CC(CCCC)(C(=O)OCCCCC)C1CCCC1
InChIInChI=1S/C23H42O4/c1-4-7-12-17-26-21(24)19-23(16-9-6-3,20-14-10-11-15-20)22(25)27-18-13-8-5-2/h20H,4-19H2,1-3H3
InChIKeyIIWWTGIVVXEYJJ-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.21
Rot. Bonds15

About dipentyl 2-butyl-2-cyclopentylbutanedioate

dipentyl 2-butyl-2-cyclopentylbutanedioate (PubChem CID 150556200) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is dipentyl 2-butyl-2-cyclopentylbutanedioate.

Molecular Properties

Compound Namedipentyl 2-butyl-2-cyclopentylbutanedioate
PubChem CID150556200
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namedipentyl 2-butyl-2-cyclopentylbutanedioate
SMILESCCCCCOC(=O)CC(CCCC)(C(=O)OCCCCC)C1CCCC1
InChIInChI=1S/C23H42O4/c1-4-7-12-17-26-21(24)19-23(16-9-6-3,20-14-10-11-15-20)22(25)27-18-13-8-5-2/h20H,4-19H2,1-3H3
InChIKeyIIWWTGIVVXEYJJ-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 3,3-dibutylheptanoate
CID 87595371
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate
CID 175190546
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid
CID 70926011
dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate
CID 139989336
pentyl 3-amino-3-methylbutanoate
CID 64701395
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
CID 87505764
pentyl 2-hydroxy-2-methylhexanoate
CID 118322754
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-butyl-2-cyclopentylbutanedioate?
The IUPAC name of dipentyl 2-butyl-2-cyclopentylbutanedioate (CID 150556200) is dipentyl 2-butyl-2-cyclopentylbutanedioate.
What is the SMILES notation for dipentyl 2-butyl-2-cyclopentylbutanedioate?
The canonical SMILES for dipentyl 2-butyl-2-cyclopentylbutanedioate is CCCCCOC(=O)CC(CCCC)(C(=O)OCCCCC)C1CCCC1.
What is the InChIKey of dipentyl 2-butyl-2-cyclopentylbutanedioate?
The InChIKey is IIWWTGIVVXEYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-7-12-17-26-21(24)19-23(16-9-6-3,20-14-10-11-15-20)22(25)27-18-13-8-5-2/h20H,4-19H2,1-3H3.
What are the key properties of dipentyl 2-butyl-2-cyclopentylbutanedioate?
dipentyl 2-butyl-2-cyclopentylbutanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2-butyl-2-cyclopentylbutanedioate is sourced from PubChem (CID 150556200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).