ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate

C15H24O3 — CID 144751326

IUPACethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate
SMILESCC.O=COCCC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C13H18O3.C2H6/c14-6-15-2-1-7-3-8-4-9(7)10-5-11-13(16-11)12(8)10;1-2/h6-13H,1-5H2;1-2H3
InChIKeyZBWWWGCRUGDJGF-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.64
Rot. Bonds4

About ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate

ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate (PubChem CID 144751326) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate.

Molecular Properties

Compound Nameethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate
PubChem CID144751326
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate
SMILESCC.O=COCCC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C13H18O3.C2H6/c14-6-15-2-1-7-3-8-4-9(7)10-5-11-13(16-11)12(8)10;1-2/h6-13H,1-5H2;1-2H3
InChIKeyZBWWWGCRUGDJGF-UHFFFAOYSA-N
XLogP2.64
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 98114027
9-ethenyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 59097462
[dimethyl(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silyl]oxy-dimethyl-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silane
CID 102243381
2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl prop-2-enoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl prop-2-enoate;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yloxy)ethyl prop-2-enoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl prop-2-enoate;3-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)propyl 2-methylprop-2-enoate;3-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)propyl prop-2-enoate;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylsulfanyl)ethyl 2-methylprop-2-enoate;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylsulfanyl)ethyl prop-2-enoate
CID 158591087
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
CID 129069588
[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
(1R,8R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
CID 53393744
(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
CID 99721647
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl formate
CID 89209334
4-oxatetracyclo[6.3.1.02,7.03,5]dodecan-10-ol
CID 142049798
(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate
CID 163928861
2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate
CID 102330127

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate?
The IUPAC name of ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate (CID 144751326) is ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate.
What is the SMILES notation for ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate?
The canonical SMILES for ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate is CC.O=COCCC1CC2CC1C1CC3OC3C21.
What is the InChIKey of ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate?
The InChIKey is ZBWWWGCRUGDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C2H6/c14-6-15-2-1-7-3-8-4-9(7)10-5-11-13(16-11)12(8)10;1-2/h6-13H,1-5H2;1-2H3.
What are the key properties of ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate?
ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate has a molecular weight of 252.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)ethyl formate is sourced from PubChem (CID 144751326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).