6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one

C18H34O3 — CID 134903309

IUPAC6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one
SMILESCCCCCCC(C(=O)CCCC)C1(CCC)OCCO1
InChIInChI=1S/C18H34O3/c1-4-7-9-10-11-16(17(19)12-8-5-2)18(13-6-3)20-14-15-21-18/h16H,4-15H2,1-3H3
InChIKeyZIMKOXJHJWKTIZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.88
Rot. Bonds12

About 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one

6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one (PubChem CID 134903309) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one.

Molecular Properties

Compound Name6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one
PubChem CID134903309
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one
SMILESCCCCCCC(C(=O)CCCC)C1(CCC)OCCO1
InChIInChI=1S/C18H34O3/c1-4-7-9-10-11-16(17(19)12-8-5-2)18(13-6-3)20-14-15-21-18/h16H,4-15H2,1-3H3
InChIKeyZIMKOXJHJWKTIZ-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane-2-acetic acid, 2-methyl-alpha-pentyl-, ethyl ester
CID 175122
1-{1,4-Dioxaspiro[4.5]decan-6-yl}ethanone
CID 10103861
8-(2-Methyl-1,3-dioxolan-2-yl)-7-tetradecanone
CID 13600696
(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
CID 102211461
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
5-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)-3-hexanone
CID 13040590
2-(2-Methyl-1,3-dioxolan-2-yl)cyclohexanone
CID 13112445
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
2-(3,3-Ethylenedioxypropyl)cyclododecanone
CID 14975046
cyclohexyl-[(4R,5S)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
CID 102107681
1-(16-Ethyloc-tadecanoyl)-2,3-isopropylidene glycerol
CID 129724993
Methyl 3-acetoxy-10,11-(isopropylidenedioxy)-2,10-dimethyl-7-oxotridecanoate
CID 129803701

Frequently Asked Questions

What is the IUPAC name of 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one?
The IUPAC name of 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one (CID 134903309) is 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one.
What is the SMILES notation for 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one?
The canonical SMILES for 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one is CCCCCCC(C(=O)CCCC)C1(CCC)OCCO1.
What is the InChIKey of 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one?
The InChIKey is ZIMKOXJHJWKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-7-9-10-11-16(17(19)12-8-5-2)18(13-6-3)20-14-15-21-18/h16H,4-15H2,1-3H3.
What are the key properties of 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one?
6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one has a molecular weight of 298.47 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propyl-1,3-dioxolan-2-yl)dodecan-5-one is sourced from PubChem (CID 134903309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).