oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

C16H26O3 — CID 20698007

IUPACoxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C1CC2CC1CC2C(=O)OC1CCCCO1
InChIInChI=1S/C16H26O3/c1-10(2)13-8-12-7-11(13)9-14(12)16(17)19-15-5-3-4-6-18-15/h10-15H,3-9H2,1-2H3
InChIKeyJJWMMITUKPMQNL-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.37
Rot. Bonds3

About oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20698007) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20698007
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameoxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C1CC2CC1CC2C(=O)OC1CCCCO1
InChIInChI=1S/C16H26O3/c1-10(2)13-8-12-7-11(13)9-14(12)16(17)19-15-5-3-4-6-18-15/h10-15H,3-9H2,1-2H3
InChIKeyJJWMMITUKPMQNL-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58823652
Ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 12800684
2-Ethoxyethoxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336285
7-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20454766
Oxan-2-yl 3,8-dimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20621998
Oxan-2-yl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20622003
Bis(oxan-2-yl) 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20622004
Oxan-2-yl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate
CID 20622015
Oxan-2-yl 4-methyl-2-propylcyclopentane-1-carboxylate
CID 20622016
1-Ethoxyethyl tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20650542
1-Ethoxyethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657367
1-Ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20661464

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (CID 20698007) is oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)C1CC2CC1CC2C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JJWMMITUKPMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-10(2)13-8-12-7-11(13)9-14(12)16(17)19-15-5-3-4-6-18-15/h10-15H,3-9H2,1-2H3.
What are the key properties of oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20698007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).