dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate

C17H28O4 — CID 103972716

IUPACdipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate
SMILESCC(C)OC(=O)C(CC1CC2CCC1C2)C(=O)OC(C)C
InChIInChI=1S/C17H28O4/c1-10(2)20-16(18)15(17(19)21-11(3)4)9-14-8-12-5-6-13(14)7-12/h10-15H,5-9H2,1-4H3
InChIKeyRDRLIBIYAZLASD-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.33
Rot. Bonds6

About dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate

dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate (PubChem CID 103972716) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate
PubChem CID103972716
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namedipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate
SMILESCC(C)OC(=O)C(CC1CC2CCC1C2)C(=O)OC(C)C
InChIInChI=1S/C17H28O4/c1-10(2)20-16(18)15(17(19)21-11(3)4)9-14-8-12-5-6-13(14)7-12/h10-15H,5-9H2,1-4H3
InChIKeyRDRLIBIYAZLASD-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3,4-dimethylpentan-2-amine
CID 105012891
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 22525444
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
3-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoropropan-2-amine
CID 103516898
1-(2-bicyclo[2.2.1]heptanyl)-2-methylpentan-3-amine
CID 79559608
2-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylpentanoic acid
CID 79558834
1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate
CID 58944291
2-(2-bicyclo[2.2.1]heptanyl)-1-cyclopropylethanol
CID 79557935
ethyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoate
CID 55232433
3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanamide
CID 63681793
2-(2-bicyclo[2.2.1]heptanylmethyl)-3,3-dimethylbutanoic acid
CID 83139469
3-(2-bicyclo[2.2.1]heptanyl)-2-fluoropropan-1-amine
CID 112562649

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate (CID 103972716) is dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate is CC(C)OC(=O)C(CC1CC2CCC1C2)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate?
The InChIKey is RDRLIBIYAZLASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)20-16(18)15(17(19)21-11(3)4)9-14-8-12-5-6-13(14)7-12/h10-15H,5-9H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate?
dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate is sourced from PubChem (CID 103972716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).