5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid

C16H22O3 — CID 141353375

IUPAC5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid
SMILESO=C(O)CCCCC1CC2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O3/c17-13(18)4-2-1-3-11-8-12-14-9-5-6-10(7-9)15(14)16(11)19-12/h5-6,9-12,14-16H,1-4,7-8H2,(H,17,18)
InChIKeyRKTPBWAJFWGCRP-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.86
Rot. Bonds5

About 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid

5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid (PubChem CID 141353375) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid.

Molecular Properties

Compound Name5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid
PubChem CID141353375
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid
SMILESO=C(O)CCCCC1CC2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O3/c17-13(18)4-2-1-3-11-8-12-14-9-5-6-10(7-9)15(14)16(11)19-12/h5-6,9-12,14-16H,1-4,7-8H2,(H,17,18)
InChIKeyRKTPBWAJFWGCRP-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59748021
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol
CID 102246913
5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
CID 101114950
1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 141353333
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
5-[(2S,3S)-2-amino-3-hydroxycyclohexyl]pentanoic acid
CID 57307550
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
5-(2-bicyclo[3.2.1]octanyl)pentanoic acid
CID 21325432

Frequently Asked Questions

What is the IUPAC name of 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid?
The IUPAC name of 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid (CID 141353375) is 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid.
What is the SMILES notation for 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid?
The canonical SMILES for 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid is O=C(O)CCCCC1CC2OC1C1C3C=CC(C3)C21.
What is the InChIKey of 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid?
The InChIKey is RKTPBWAJFWGCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c17-13(18)4-2-1-3-11-8-12-14-9-5-6-10(7-9)15(14)16(11)19-12/h5-6,9-12,14-16H,1-4,7-8H2,(H,17,18).
What are the key properties of 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid?
5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid is sourced from PubChem (CID 141353375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).