ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate

C11H18O4 — CID 12037491

IUPACethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
SMILESCCOC(=O)/C=C1/OCO[C@H]1CC(C)C
InChIInChI=1S/C11H18O4/c1-4-13-11(12)6-10-9(5-8(2)3)14-7-15-10/h6,8-9H,4-5,7H2,1-3H3/b10-6+/t9-/m0/s1
InChIKeyHXPROMKKDLIWGR-CMWXKVOJSA-N
MW214.26 g/mol
LogP1.85
Rot. Bonds4

About ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate

ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate (PubChem CID 12037491) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
PubChem CID12037491
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
SMILESCCOC(=O)/C=C1/OCO[C@H]1CC(C)C
InChIInChI=1S/C11H18O4/c1-4-13-11(12)6-10-9(5-8(2)3)14-7-15-10/h6,8-9H,4-5,7H2,1-3H3/b10-6+/t9-/m0/s1
InChIKeyHXPROMKKDLIWGR-CMWXKVOJSA-N
XLogP1.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
CID 11413488
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
CID 24822224
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
methyl (2Z)-2-(2,5-dipropyl-1,3-dioxolan-4-ylidene)acetate
CID 101153857
methyl (2Z)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
CID 101153860
methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
CID 101153861
[(2R)-2-(2-methylpropyl)-5-oxo-2H-furan-3-yl] acetate
CID 102186231
methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate
CID 134932020

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate (CID 12037491) is ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate is CCOC(=O)/C=C1/OCO[C@H]1CC(C)C.
What is the InChIKey of ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
The InChIKey is HXPROMKKDLIWGR-CMWXKVOJSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-11(12)6-10-9(5-8(2)3)14-7-15-10/h6,8-9H,4-5,7H2,1-3H3/b10-6+/t9-/m0/s1.
What are the key properties of ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate has a molecular weight of 214.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate is sourced from PubChem (CID 12037491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).