ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate

C26H46O5 — CID 57280601

IUPACethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate
SMILESCCCCC(C)(C)C1(CC=C2CC[C@@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C26H46O5/c1-5-7-17-25(3,4)26(30-19-20-31-26)18-16-21-14-15-23(27)22(21)12-10-8-9-11-13-24(28)29-6-2/h16,22-23,27H,5-15,17-20H2,1-4H3/t22-,23-/m1/s1
InChIKeyFQDFXTLBUODSOM-DHIUTWEWSA-N
MW438.65 g/mol
LogP5.94
Rot. Bonds14

About ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate

ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate (PubChem CID 57280601) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate
PubChem CID57280601
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Nameethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate
SMILESCCCCC(C)(C)C1(CC=C2CC[C@@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C26H46O5/c1-5-7-17-25(3,4)26(30-19-20-31-26)18-16-21-14-15-23(27)22(21)12-10-8-9-11-13-24(28)29-6-2/h16,22-23,27H,5-15,17-20H2,1-4H3/t22-,23-/m1/s1
InChIKeyFQDFXTLBUODSOM-DHIUTWEWSA-N
XLogP5.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate (CID 57280601) is ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate is CCCCC(C)(C)C1(CC=C2CC[C@@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1.
What is the InChIKey of ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate?
The InChIKey is FQDFXTLBUODSOM-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H46O5/c1-5-7-17-25(3,4)26(30-19-20-31-26)18-16-21-14-15-23(27)22(21)12-10-8-9-11-13-24(28)29-6-2/h16,22-23,27H,5-15,17-20H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate?
ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate has a molecular weight of 438.65 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate is sourced from PubChem (CID 57280601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).