[1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate

C17H28O7 — CID 135015070

IUPAC[1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate
SMILESC=CCCC(=O)OC(C1COC(C)(C)O1)C(O)C1COC(C)(C)O1
InChIInChI=1S/C17H28O7/c1-6-7-8-13(18)22-15(12-10-21-17(4,5)24-12)14(19)11-9-20-16(2,3)23-11/h6,11-12,14-15,19H,1,7-10H2,2-5H3
InChIKeyCCGNHGRSEAJKMV-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.53
Rot. Bonds7

About [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate

[1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate (PubChem CID 135015070) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate.

Molecular Properties

Compound Name[1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate
PubChem CID135015070
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name[1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate
SMILESC=CCCC(=O)OC(C1COC(C)(C)O1)C(O)C1COC(C)(C)O1
InChIInChI=1S/C17H28O7/c1-6-7-8-13(18)22-15(12-10-21-17(4,5)24-12)14(19)11-9-20-16(2,3)23-11/h6,11-12,14-15,19H,1,7-10H2,2-5H3
InChIKeyCCGNHGRSEAJKMV-UHFFFAOYSA-N
XLogP1.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate
CID 135009629
[(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate
CID 135009666
[(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2-propan-2-yloxyhex-5-en-3-yl] acetate
CID 135009668
[1,2-Bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pent-4-enoyloxyethyl] pent-4-enoate
CID 135015069
[(2R,3R,5R)-2-ethyl-5-[(2S,4S,5S)-4-hydroxy-5-prop-2-enyloxolan-2-yl]oxolan-3-yl] acetate
CID 162397354
[(2R,3R,5R)-2-ethyl-5-[(2S,4R,5S)-4-hydroxy-5-prop-2-enyloxolan-2-yl]oxolan-3-yl] acetate
CID 162397645
[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] octadec-9-enoate
CID 53671875
(3r,3Ar,6r,6ar)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl hept-6-enoate
CID 58209433
[(2R)-2-[(2R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-non-5-enoate
CID 59445977
(3r,3Ar,6r,6ar)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl hex-5-enoate
CID 59509518
CID 60051811
CID 60051811
(3-Hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate
CID 67050080

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate?
The IUPAC name of [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate (CID 135015070) is [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate.
What is the SMILES notation for [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate?
The canonical SMILES for [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate is C=CCCC(=O)OC(C1COC(C)(C)O1)C(O)C1COC(C)(C)O1.
What is the InChIKey of [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate?
The InChIKey is CCGNHGRSEAJKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7/c1-6-7-8-13(18)22-15(12-10-21-17(4,5)24-12)14(19)11-9-20-16(2,3)23-11/h6,11-12,14-15,19H,1,7-10H2,2-5H3.
What are the key properties of [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate?
[1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate has a molecular weight of 344.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate is sourced from PubChem (CID 135015070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).