ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate

C25H44O5 — CID 57297878

IUPACethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate
SMILESCCCCC(C)C1(CC=C2CC[C@@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C25H44O5/c1-4-6-11-20(3)25(29-18-19-30-25)17-16-21-14-15-23(26)22(21)12-9-7-8-10-13-24(27)28-5-2/h16,20,22-23,26H,4-15,17-19H2,1-3H3/t20?,22-,23-/m1/s1
InChIKeyJVTPSWALBUDIKB-JHRSTNGLSA-N
MW424.62 g/mol
LogP5.55
Rot. Bonds14

About ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate

ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate (PubChem CID 57297878) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate
PubChem CID57297878
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Nameethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate
SMILESCCCCC(C)C1(CC=C2CC[C@@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C25H44O5/c1-4-6-11-20(3)25(29-18-19-30-25)17-16-21-14-15-23(26)22(21)12-9-7-8-10-13-24(27)28-5-2/h16,20,22-23,26H,4-15,17-19H2,1-3H3/t20?,22-,23-/m1/s1
InChIKeyJVTPSWALBUDIKB-JHRSTNGLSA-N
XLogP5.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.55
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,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate (CID 57297878) is ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate is CCCCC(C)C1(CC=C2CC[C@@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1.
What is the InChIKey of ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate?
The InChIKey is JVTPSWALBUDIKB-JHRSTNGLSA-N. The full InChI is InChI=1S/C25H44O5/c1-4-6-11-20(3)25(29-18-19-30-25)17-16-21-14-15-23(26)22(21)12-9-7-8-10-13-24(27)28-5-2/h16,20,22-23,26H,4-15,17-19H2,1-3H3/t20?,22-,23-/m1/s1.
What are the key properties of ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate?
ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate has a molecular weight of 424.62 g/mol, XLogP of 5.55, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,5R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethylidene]-5-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 57297878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).