octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

C22H36O2 — CID 139316254

IUPACoctyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC/C=C/C1CC(CC)C2CC(C(=O)OCCCCCCCC)=CC12
InChIInChI=1S/C22H36O2/c1-4-7-8-9-10-11-13-24-22(23)19-15-20-17(6-3)14-18(12-5-2)21(20)16-19/h5,12,16-18,20-21H,4,6-11,13-15H2,1-3H3/b12-5+
InChIKeyRXYWRRWPWJOUNN-LFYBBSHMSA-N
MW332.53 g/mol
LogP6.07
Rot. Bonds10

About octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 139316254) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID139316254
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Nameoctyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC/C=C/C1CC(CC)C2CC(C(=O)OCCCCCCCC)=CC12
InChIInChI=1S/C22H36O2/c1-4-7-8-9-10-11-13-24-22(23)19-15-20-17(6-3)14-18(12-5-2)21(20)16-19/h5,12,16-18,20-21H,4,6-11,13-15H2,1-3H3/b12-5+
InChIKeyRXYWRRWPWJOUNN-LFYBBSHMSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
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 octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 139316254) is octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is C/C=C/C1CC(CC)C2CC(C(=O)OCCCCCCCC)=CC12.
What is the InChIKey of octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is RXYWRRWPWJOUNN-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-7-8-9-10-11-13-24-22(23)19-15-20-17(6-3)14-18(12-5-2)21(20)16-19/h5,12,16-18,20-21H,4,6-11,13-15H2,1-3H3/b12-5+.
What are the key properties of octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 332.53 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 139316254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).