3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one

C16H26O5 — CID 10891859

IUPAC3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
SMILESC=CC1(C)COC(=O)C1C(O)CC1(C(C)CC)OCCO1
InChIInChI=1S/C16H26O5/c1-5-11(3)16(20-7-8-21-16)9-12(17)13-14(18)19-10-15(13,4)6-2/h6,11-13,17H,2,5,7-10H2,1,3-4H3
InChIKeyBMUJGQUEJPKKAE-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.89
Rot. Bonds6

About 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one

3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one (PubChem CID 10891859) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one.

Molecular Properties

Compound Name3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
PubChem CID10891859
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
SMILESC=CC1(C)COC(=O)C1C(O)CC1(C(C)CC)OCCO1
InChIInChI=1S/C16H26O5/c1-5-11(3)16(20-7-8-21-16)9-12(17)13-14(18)19-10-15(13,4)6-2/h6,11-13,17H,2,5,7-10H2,1,3-4H3
InChIKeyBMUJGQUEJPKKAE-UHFFFAOYSA-N
XLogP1.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
CID 138970580
2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid
CID 70380370
(2S)-2-[[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117634891
(2S)-2-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117665444
2-[(4-Hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
CID 123961678
(2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 10541191
(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10567248
(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one
CID 10592246
(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
CID 10612888
(3R,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10615169
methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate
CID 10638995
(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
CID 10784179

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one?
The IUPAC name of 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one (CID 10891859) is 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one.
What is the SMILES notation for 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one?
The canonical SMILES for 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one is C=CC1(C)COC(=O)C1C(O)CC1(C(C)CC)OCCO1.
What is the InChIKey of 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one?
The InChIKey is BMUJGQUEJPKKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-11(3)16(20-7-8-21-16)9-12(17)13-14(18)19-10-15(13,4)6-2/h6,11-13,17H,2,5,7-10H2,1,3-4H3.
What are the key properties of 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one?
3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one has a molecular weight of 298.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one is sourced from PubChem (CID 10891859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).