2,2-di(dodecan-4-yl)-1,3-dioxolane

C27H54O2 — CID 146018587

IUPAC2,2-di(dodecan-4-yl)-1,3-dioxolane
SMILESCCCCCCCCC(CCC)C1(C(CCC)CCCCCCCC)OCCO1
InChIInChI=1S/C27H54O2/c1-5-9-11-13-15-17-21-25(19-7-3)27(28-23-24-29-27)26(20-8-4)22-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyPYXNWEZQZOIOGS-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.06
Rot. Bonds20

About 2,2-di(dodecan-4-yl)-1,3-dioxolane

2,2-di(dodecan-4-yl)-1,3-dioxolane (PubChem CID 146018587) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 2,2-di(dodecan-4-yl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-di(dodecan-4-yl)-1,3-dioxolane
PubChem CID146018587
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name2,2-di(dodecan-4-yl)-1,3-dioxolane
SMILESCCCCCCCCC(CCC)C1(C(CCC)CCCCCCCC)OCCO1
InChIInChI=1S/C27H54O2/c1-5-9-11-13-15-17-21-25(19-7-3)27(28-23-24-29-27)26(20-8-4)22-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyPYXNWEZQZOIOGS-UHFFFAOYSA-N
XLogP9.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isotridecane, 1,1'-[(methylheptylidene)bis(oxy)]bis-
CID 172000
(8S)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldecan-1-ol
CID 42601253
4-Isopropyl-2-pentadecyl-1,3-dioxolane
CID 575374
6-Methyl-1,4-dioxaspiro[4.5]decane
CID 291808
2-(1-Methyldecyl)-1,3-dioxolane
CID 11971393
6,10-Dimethyl-1,4-dioxaspiro[4,5]decane
CID 13778953
8-Ethyl-1,4-dioxaspiro[4.5]decane
CID 21016596
2-Heptyl-2-hexyl-1,3-dioxolane
CID 71373599
18-Methyl-nonadecane-1,2-diol, isopropylidene derivative
CID 91743164
2-(1-Butylheptyl)-1,3-dioxolane
CID 11971166
2-Butyl-2-(4-fluorocyclohexyl)-1,3-dioxolane
CID 90091458
2-Dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane
CID 118002486

Frequently Asked Questions

What is the IUPAC name of 2,2-di(dodecan-4-yl)-1,3-dioxolane?
The IUPAC name of 2,2-di(dodecan-4-yl)-1,3-dioxolane (CID 146018587) is 2,2-di(dodecan-4-yl)-1,3-dioxolane.
What is the SMILES notation for 2,2-di(dodecan-4-yl)-1,3-dioxolane?
The canonical SMILES for 2,2-di(dodecan-4-yl)-1,3-dioxolane is CCCCCCCCC(CCC)C1(C(CCC)CCCCCCCC)OCCO1.
What is the InChIKey of 2,2-di(dodecan-4-yl)-1,3-dioxolane?
The InChIKey is PYXNWEZQZOIOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-5-9-11-13-15-17-21-25(19-7-3)27(28-23-24-29-27)26(20-8-4)22-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3.
What are the key properties of 2,2-di(dodecan-4-yl)-1,3-dioxolane?
2,2-di(dodecan-4-yl)-1,3-dioxolane has a molecular weight of 410.73 g/mol, XLogP of 9.06, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(dodecan-4-yl)-1,3-dioxolane is sourced from PubChem (CID 146018587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).