(E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid

C21H34O4 — CID 134852096

IUPAC(E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid
SMILESCC/C=C/[C@@H](CC)C/C(C)=C/[C@]1(CC)C[C@@](/C=C/C(=O)O)(CC)OO1
InChIInChI=1S/C21H34O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,15,18H,6-9,14,16H2,1-5H3,(H,22,23)/b11-10+,13-12+,17-15+/t18-,20+,21-/m1/s1
InChIKeyLPSSNYLPAQXPPZ-KFYZWBJZSA-N
MW350.50 g/mol
LogP5.61
Rot. Bonds10

About (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid

(E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid (PubChem CID 134852096) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid
PubChem CID134852096
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid
SMILESCC/C=C/[C@@H](CC)C/C(C)=C/[C@]1(CC)C[C@@](/C=C/C(=O)O)(CC)OO1
InChIInChI=1S/C21H34O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,15,18H,6-9,14,16H2,1-5H3,(H,22,23)/b11-10+,13-12+,17-15+/t18-,20+,21-/m1/s1
InChIKeyLPSSNYLPAQXPPZ-KFYZWBJZSA-N
XLogP5.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid (CID 134852096) is (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid is CC/C=C/[C@@H](CC)C/C(C)=C/[C@]1(CC)C[C@@](/C=C/C(=O)O)(CC)OO1.
What is the InChIKey of (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid?
The InChIKey is LPSSNYLPAQXPPZ-KFYZWBJZSA-N. The full InChI is InChI=1S/C21H34O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,15,18H,6-9,14,16H2,1-5H3,(H,22,23)/b11-10+,13-12+,17-15+/t18-,20+,21-/m1/s1.
What are the key properties of (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid?
(E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R,5S)-3,5-diethyl-5-[(1E,4S,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxolan-3-yl]prop-2-enoic acid is sourced from PubChem (CID 134852096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).