2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

C14H24O3 — CID 157312533

IUPAC2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCCCOCCOC(=O)C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C14H24O3/c1-2-6-16-7-8-17-14(15)13-9-11-4-3-5-12(11)10-13/h11-13H,2-10H2,1H3/t11-,12+,13?
InChIKeyDAPUGZXSZODYRP-FUNVUKJBSA-N
MW240.34 g/mol
LogP2.78
Rot. Bonds6

About 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (PubChem CID 157312533) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
PubChem CID157312533
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCCCOCCOC(=O)C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C14H24O3/c1-2-6-16-7-8-17-14(15)13-9-11-4-3-5-12(11)10-13/h11-13H,2-10H2,1H3/t11-,12+,13?
InChIKeyDAPUGZXSZODYRP-FUNVUKJBSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl cyclohexanecarboxylate
CID 66700127
2-propoxyethyl 4-aminocyclohexane-1-carboxylate
CID 63684339
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770
2-butoxyethyl 3-aminocyclohexane-1-carboxylate
CID 55148657
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
4-[2-(2-ethoxyethoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 69099387
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
2-propoxyethyl 4-aminocyclopent-2-ene-1-carboxylate
CID 79210072
2-[2-(butylamino)ethoxy]ethyl cyclohexanecarboxylate
CID 82532258

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The IUPAC name of 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (CID 157312533) is 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.
What is the SMILES notation for 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The canonical SMILES for 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is CCCOCCOC(=O)C1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The InChIKey is DAPUGZXSZODYRP-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-6-16-7-8-17-14(15)13-9-11-4-3-5-12(11)10-13/h11-13H,2-10H2,1H3/t11-,12+,13?.
What are the key properties of 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is sourced from PubChem (CID 157312533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).