10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid

C23H34O4 — CID 123219616

IUPAC10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid
SMILESO=C(O)CC=CCCCCCCC1(CCCCc2ccccc2)OCCO1
InChIInChI=1S/C23H34O4/c24-22(25)16-9-4-2-1-3-5-11-17-23(26-19-20-27-23)18-12-10-15-21-13-7-6-8-14-21/h4,6-9,13-14H,1-3,5,10-12,15-20H2,(H,24,25)
InChIKeyYAWCVAPXHIYXPK-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.51
Rot. Bonds14

About 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid

10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid (PubChem CID 123219616) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid.

Molecular Properties

Compound Name10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid
PubChem CID123219616
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid
SMILESO=C(O)CC=CCCCCCCC1(CCCCc2ccccc2)OCCO1
InChIInChI=1S/C23H34O4/c24-22(25)16-9-4-2-1-3-5-11-17-23(26-19-20-27-23)18-12-10-15-21-13-7-6-8-14-21/h4,6-9,13-14H,1-3,5,10-12,15-20H2,(H,24,25)
InChIKeyYAWCVAPXHIYXPK-UHFFFAOYSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.51
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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Related Compounds

N-(8-phenyloct-2-enyl)acetamide
CID 123336500
(Z)-7-[(1R,2R,3R,5S)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(tritiophosphanyloxy)cyclopentyl]hept-5-enoic acid
CID 58649673
9-phenylnon-2-enamide
CID 123957146
(Z)-2-hydroxy-18-phenyloctadec-9-enoic acid
CID 67655950
[(Z)-heptadec-10-enyl]benzene
CID 175397737
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
nonadec-10-enylbenzene
CID 54264053
(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
CID 59850503
N-(9-phenylnon-2-enyl)formamide
CID 123527841
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
11-phenylundec-1-ene-1-sulfonic acid
CID 54264801
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid?
The IUPAC name of 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid (CID 123219616) is 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid.
What is the SMILES notation for 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid?
The canonical SMILES for 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid is O=C(O)CC=CCCCCCCC1(CCCCc2ccccc2)OCCO1.
What is the InChIKey of 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid?
The InChIKey is YAWCVAPXHIYXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c24-22(25)16-9-4-2-1-3-5-11-17-23(26-19-20-27-23)18-12-10-15-21-13-7-6-8-14-21/h4,6-9,13-14H,1-3,5,10-12,15-20H2,(H,24,25).
What are the key properties of 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid?
10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid has a molecular weight of 374.52 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid is sourced from PubChem (CID 123219616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).