2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid

C25H46O4 — CID 143254979

IUPAC2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.CCCCCCCC1(CCC2CCCC2)OCCCO1
InChIInChI=1S/C18H34O2.C7H12O2/c1-2-3-4-5-8-13-18(19-15-9-16-20-18)14-12-17-10-6-7-11-17;1-2-3-4-5-6-7(8)9/h17H,2-16H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-
InChIKeyFHSPNZVLMBJUBR-AHNKWOMYSA-N
MW410.64 g/mol
LogP7.27
Rot. Bonds13

About 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid

2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid (PubChem CID 143254979) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid.

Molecular Properties

Compound Name2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid
PubChem CID143254979
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.CCCCCCCC1(CCC2CCCC2)OCCCO1
InChIInChI=1S/C18H34O2.C7H12O2/c1-2-3-4-5-8-13-18(19-15-9-16-20-18)14-12-17-10-6-7-11-17;1-2-3-4-5-6-7(8)9/h17H,2-16H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-
InChIKeyFHSPNZVLMBJUBR-AHNKWOMYSA-N
XLogP7.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid?
The IUPAC name of 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid (CID 143254979) is 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid.
What is the SMILES notation for 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid?
The canonical SMILES for 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid is C/C=C\CCCC(=O)O.CCCCCCCC1(CCC2CCCC2)OCCCO1.
What is the InChIKey of 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid?
The InChIKey is FHSPNZVLMBJUBR-AHNKWOMYSA-N. The full InChI is InChI=1S/C18H34O2.C7H12O2/c1-2-3-4-5-8-13-18(19-15-9-16-20-18)14-12-17-10-6-7-11-17;1-2-3-4-5-6-7(8)9/h17H,2-16H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-.
What are the key properties of 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid?
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid has a molecular weight of 410.64 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid is sourced from PubChem (CID 143254979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).