methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate

C18H32O3 — CID 10613891

IUPACmethyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate
SMILESCCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)/C(=C/C(=O)OC)O1
InChIInChI=1S/C18H32O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,14-15H,6-10,12-13H2,1-5H3/b16-11-/t14-,15+,18-/m0/s1
InChIKeyNIWUPBNMEUWSLD-SYKARXCVSA-N
MW296.45 g/mol
LogP4.86
Rot. Bonds8

About methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate

methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate (PubChem CID 10613891) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate
PubChem CID10613891
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Namemethyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate
SMILESCCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)/C(=C/C(=O)OC)O1
InChIInChI=1S/C18H32O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,14-15H,6-10,12-13H2,1-5H3/b16-11-/t14-,15+,18-/m0/s1
InChIKeyNIWUPBNMEUWSLD-SYKARXCVSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate with MolForge

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Related Compounds

Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 10804766
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
Methyl (2e,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 44448216
3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
CID 118721520
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403
ethyl (2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21515756
tert-butyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522205
CID 146684008
CID 146684008
4-Hydroxy-6-(11-methylheptadecyl)-pyran-2-one
CID 91825619
Methyl (2z,6r,8s)-4,6-diethyl-3,6-epoxy-8-methyldodeca-2,4-dienoate
CID 10685234
prop-2-enyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 44284091
3-methylbutyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 44284118

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate (CID 10613891) is methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate is CCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)/C(=C/C(=O)OC)O1.
What is the InChIKey of methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate?
The InChIKey is NIWUPBNMEUWSLD-SYKARXCVSA-N. The full InChI is InChI=1S/C18H32O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,14-15H,6-10,12-13H2,1-5H3/b16-11-/t14-,15+,18-/m0/s1.
What are the key properties of methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate?
methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate has a molecular weight of 296.45 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate is sourced from PubChem (CID 10613891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).