[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate

C12H18O4 — CID 102254814

IUPAC[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate
SMILESC=C=C(C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-6-8(2)11(15-9(3)13)10-7-14-12(4,5)16-10/h10-11H,1,7H2,2-5H3/t10-,11+/m1/s1
InChIKeyRFABYTBCPUKWPP-MNOVXSKESA-N
MW226.27 g/mol
LogP1.80
Rot. Bonds3

About [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate

[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate (PubChem CID 102254814) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate
PubChem CID102254814
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate
SMILESC=C=C(C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-6-8(2)11(15-9(3)13)10-7-14-12(4,5)16-10/h10-11H,1,7H2,2-5H3/t10-,11+/m1/s1
InChIKeyRFABYTBCPUKWPP-MNOVXSKESA-N
XLogP1.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate with MolForge

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Related Compounds

[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
CID 11183727
[2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
CID 13481363
[(2R,3S)-2-(methoxymethoxymethyl)-4-methyl-2,3-dihydrofuran-3-yl] butanoate
CID 134895801
2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoyloxymethyl]prop-2-enyl prop-2-enoate
CID 135010976
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-ethenyloxolan-3-yl] acetate
CID 145945210
2,2-Dimethyl-alpha-vinyl-1,3-dioxolane-4-methanol acetate
CID 13444359
[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101032744
[(3R,5R)-2-acetyloxy-5-ethyl-4-methylideneoxolan-3-yl] acetate
CID 69949936
2,4,4-Triacetyloxyhex-1-en-3-yl acetate
CID 88762613
(5-Ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate
CID 89338515
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]prop-2-enyl 2-methylprop-2-enoate
CID 118177823
(4R)-4-(1-methoxyethenyl)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane
CID 129199121

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate?
The IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate (CID 102254814) is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate.
What is the SMILES notation for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate?
The canonical SMILES for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate is C=C=C(C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate?
The InChIKey is RFABYTBCPUKWPP-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18O4/c1-6-8(2)11(15-9(3)13)10-7-14-12(4,5)16-10/h10-11H,1,7H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate?
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dienyl] acetate is sourced from PubChem (CID 102254814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).