ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate

C24H44O4 — CID 54122285

IUPACethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate
SMILESCCCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCC=C(CC)C(=O)OCC
InChIInChI=1S/C24H44O4/c1-4-7-9-13-21(25)17-15-20-16-18-23(26)22(20)14-11-8-10-12-19(5-2)24(27)28-6-3/h12,20-23,25-26H,4-11,13-18H2,1-3H3/t20-,21?,22+,23-/m0/s1
InChIKeyNONZWDAPKVSPTD-FXHBAXTJSA-N
MW396.61 g/mol
LogP5.55
Rot. Bonds15

About ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate

ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate (PubChem CID 54122285) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate
PubChem CID54122285
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate
SMILESCCCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCC=C(CC)C(=O)OCC
InChIInChI=1S/C24H44O4/c1-4-7-9-13-21(25)17-15-20-16-18-23(26)22(20)14-11-8-10-12-19(5-2)24(27)28-6-3/h12,20-23,25-26H,4-11,13-18H2,1-3H3/t20-,21?,22+,23-/m0/s1
InChIKeyNONZWDAPKVSPTD-FXHBAXTJSA-N
XLogP5.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate (CID 54122285) is ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate is CCCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCC=C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate?
The InChIKey is NONZWDAPKVSPTD-FXHBAXTJSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-7-9-13-21(25)17-15-20-16-18-23(26)22(20)14-11-8-10-12-19(5-2)24(27)28-6-3/h12,20-23,25-26H,4-11,13-18H2,1-3H3/t20-,21?,22+,23-/m0/s1.
What are the key properties of ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate?
ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate has a molecular weight of 396.61 g/mol, XLogP of 5.55, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate is sourced from PubChem (CID 54122285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).