3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal

C42H70O3 — CID 123386316

IUPAC3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal
SMILESCCCCCC=CCC=CCC=CCCCCCC1(CCCCCC=CCC=CCC=CCCCCC)OCC(CCC=O)O1
InChIInChI=1S/C42H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(44-40-41(45-42)36-35-39-43)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,39,41H,3-10,15-16,21-22,27-38,40H2,1-2H3
InChIKeyUNHDTQGRSCNIIR-UHFFFAOYSA-N
MW623.02 g/mol
LogP13.04
Rot. Bonds31

About 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal

3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal (PubChem CID 123386316) has the molecular formula C42H70O3 and a molecular weight of 623.02 g/mol. Its IUPAC name is 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal.

Molecular Properties

Compound Name3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal
PubChem CID123386316
Molecular FormulaC42H70O3
Molecular Weight623.02 g/mol
Exact Mass622.53
IUPAC Name3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal
SMILESCCCCCC=CCC=CCC=CCCCCCC1(CCCCCC=CCC=CCC=CCCCCC)OCC(CCC=O)O1
InChIInChI=1S/C42H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(44-40-41(45-42)36-35-39-43)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,39,41H,3-10,15-16,21-22,27-38,40H2,1-2H3
InChIKeyUNHDTQGRSCNIIR-UHFFFAOYSA-N
XLogP13.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E,2R)-7-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)hept-4-enal
CID 134971173
2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069507
(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069555
(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane
CID 58069594
2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069625
2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane
CID 58069714
4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-1,3-dioxolane
CID 58069717
(4S)-4-ethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069789
2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane
CID 58069823
4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane
CID 58069843
2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069849
4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069899

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal?
The IUPAC name of 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal (CID 123386316) is 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal.
What is the SMILES notation for 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal?
The canonical SMILES for 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal is CCCCCC=CCC=CCC=CCCCCCC1(CCCCCC=CCC=CCC=CCCCCC)OCC(CCC=O)O1.
What is the InChIKey of 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal?
The InChIKey is UNHDTQGRSCNIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(44-40-41(45-42)36-35-39-43)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,39,41H,3-10,15-16,21-22,27-38,40H2,1-2H3.
What are the key properties of 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal?
3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal has a molecular weight of 623.02 g/mol, XLogP of 13.04, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal is sourced from PubChem (CID 123386316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).