7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid

C24H42O3 — CID 54294161

IUPAC7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
SMILESCCCCC=C(CC)CCO[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C24H42O3/c1-3-5-8-11-19(4-2)16-17-27-24-21-15-14-20(18-21)22(24)12-9-6-7-10-13-23(25)26/h11,20-22,24H,3-10,12-18H2,1-2H3,(H,25,26)/t20-,21+,22-,24+/m1/s1
InChIKeyRZPMTLIISYYYKS-GBAAUQCPSA-N
MW378.60 g/mol
LogP6.76
Rot. Bonds15

About 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid

7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid (PubChem CID 54294161) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
PubChem CID54294161
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
SMILESCCCCC=C(CC)CCO[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C24H42O3/c1-3-5-8-11-19(4-2)16-17-27-24-21-15-14-20(18-21)22(24)12-9-6-7-10-13-23(25)26/h11,20-22,24H,3-10,12-18H2,1-2H3,(H,25,26)/t20-,21+,22-,24+/m1/s1
InChIKeyRZPMTLIISYYYKS-GBAAUQCPSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.76
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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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid (CID 54294161) is 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid is CCCCC=C(CC)CCO[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
The InChIKey is RZPMTLIISYYYKS-GBAAUQCPSA-N. The full InChI is InChI=1S/C24H42O3/c1-3-5-8-11-19(4-2)16-17-27-24-21-15-14-20(18-21)22(24)12-9-6-7-10-13-23(25)26/h11,20-22,24H,3-10,12-18H2,1-2H3,(H,25,26)/t20-,21+,22-,24+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid has a molecular weight of 378.60 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid is sourced from PubChem (CID 54294161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).