(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane

C16H32O4 — CID 142383371

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
SMILESCC.CCCC(CCC)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C14H26O4.C2H6/c1-5-7-11(8-6-2)13(15)16-9-12-10-17-14(3,4)18-12;1-2/h11-12H,5-10H2,1-4H3;1-2H3
InChIKeyKEYBHBOELBDNFA-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.92
Rot. Bonds7

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane (PubChem CID 142383371) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
PubChem CID142383371
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
SMILESCC.CCCC(CCC)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C14H26O4.C2H6/c1-5-7-11(8-6-2)13(15)16-9-12-10-17-14(3,4)18-12;1-2/h11-12H,5-10H2,1-4H3;1-2H3
InChIKeyKEYBHBOELBDNFA-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]ethoxy]acetate
CID 163831813
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989
2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]acetic acid
CID 146446180
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-propylpentanamide
CID 103842930
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylsulfanylacetate
CID 144775228
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
CID 10688302
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane (CID 142383371) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane is CC.CCCC(CCC)C(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane?
The InChIKey is KEYBHBOELBDNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C2H6/c1-5-7-11(8-6-2)13(15)16-9-12-10-17-14(3,4)18-12;1-2/h11-12H,5-10H2,1-4H3;1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane has a molecular weight of 288.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane is sourced from PubChem (CID 142383371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).