(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid

C20H36O4 — CID 52943700

IUPAC(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
SMILESCCC1(CCCCC/C=C\CCCCCCCC(=O)O)OCCO1
InChIInChI=1S/C20H36O4/c1-2-20(23-17-18-24-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19(21)22/h4,6H,2-3,5,7-18H2,1H3,(H,21,22)/b6-4-
InChIKeySNYNQQPKEZCABD-XQRVVYSFSA-N
MW340.50 g/mol
LogP5.46
Rot. Bonds15

About (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid

(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid (PubChem CID 52943700) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
PubChem CID52943700
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
SMILESCCC1(CCCCC/C=C\CCCCCCCC(=O)O)OCCO1
InChIInChI=1S/C20H36O4/c1-2-20(23-17-18-24-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19(21)22/h4,6H,2-3,5,7-18H2,1H3,(H,21,22)/b6-4-
InChIKeySNYNQQPKEZCABD-XQRVVYSFSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.46
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 (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid?
The IUPAC name of (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid (CID 52943700) is (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid.
What is the SMILES notation for (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid?
The canonical SMILES for (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid is CCC1(CCCCC/C=C\CCCCCCCC(=O)O)OCCO1.
What is the InChIKey of (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid?
The InChIKey is SNYNQQPKEZCABD-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-20(23-17-18-24-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19(21)22/h4,6H,2-3,5,7-18H2,1H3,(H,21,22)/b6-4-.
What are the key properties of (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid?
(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.46, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid is sourced from PubChem (CID 52943700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).