methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate

C18H32O4 — CID 101153858

IUPACmethyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate
SMILESCCCCCCC1O/C(=C\C(=O)OC)C(CCCCCC)O1
InChIInChI=1S/C18H32O4/c1-4-6-8-10-12-15-16(14-17(19)20-3)22-18(21-15)13-11-9-7-5-2/h14-15,18H,4-13H2,1-3H3/b16-14-
InChIKeyHQAVMGHLKBDVDN-PEZBUJJGSA-N
MW312.45 g/mol
LogP4.73
Rot. Bonds11

About methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate

methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate (PubChem CID 101153858) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate
PubChem CID101153858
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate
SMILESCCCCCCC1O/C(=C\C(=O)OC)C(CCCCCC)O1
InChIInChI=1S/C18H32O4/c1-4-6-8-10-12-15-16(14-17(19)20-3)22-18(21-15)13-11-9-7-5-2/h14-15,18H,4-13H2,1-3H3/b16-14-
InChIKeyHQAVMGHLKBDVDN-PEZBUJJGSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11023795
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
CID 10714243
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
CID 56650371
methyl (2Z)-2-(2,5-dipropyl-1,3-dioxolan-4-ylidene)acetate
CID 101153857
3-methoxy-2-nonyl-2H-furan-5-one
CID 101474324
3-(Methoxymethoxy)-2-undecyl-2,5-dihydrofuran
CID 102055857
[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate
CID 102186229
2,4,5-trimethoxy-5-undecyl-2H-furan
CID 134836299
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate (CID 101153858) is methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate is CCCCCCC1O/C(=C\C(=O)OC)C(CCCCCC)O1.
What is the InChIKey of methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate?
The InChIKey is HQAVMGHLKBDVDN-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-6-8-10-12-15-16(14-17(19)20-3)22-18(21-15)13-11-9-7-5-2/h14-15,18H,4-13H2,1-3H3/b16-14-.
What are the key properties of methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate?
methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate has a molecular weight of 312.45 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate is sourced from PubChem (CID 101153858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).