[prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate

C16H20O4 — CID 54351738

IUPAC[prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate
SMILESC=CC(=O)OC(OC(=O)C=C)C1=CCC(C(=C)C)CC1
InChIInChI=1S/C16H20O4/c1-5-14(17)19-16(20-15(18)6-2)13-9-7-12(8-10-13)11(3)4/h5-6,9,12,16H,1-3,7-8,10H2,4H3
InChIKeyUGGFUXSNTWXGJF-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.07
Rot. Bonds6

About [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate

[prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate (PubChem CID 54351738) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate.

Molecular Properties

Compound Name[prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate
PubChem CID54351738
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate
SMILESC=CC(=O)OC(OC(=O)C=C)C1=CCC(C(=C)C)CC1
InChIInChI=1S/C16H20O4/c1-5-14(17)19-16(20-15(18)6-2)13-9-7-12(8-10-13)11(3)4/h5-6,9,12,16H,1-3,7-8,10H2,4H3
InChIKeyUGGFUXSNTWXGJF-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,7-dimethyloct-6-enoxy)-4-methyl-2H-furan-5-one
CID 155518477
Ethyl (2e,5s)-6-[(4r)-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhex-2-enoate
CID 129758290
ethyl (E,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
CID 135006288
ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
CID 135077406
methyl (Z,8R)-8-methyl-9-(oxan-2-yloxy)non-2-enoate
CID 10731795
Fumaric acid, cyclohex-3-enylmethyl heptyl ester
CID 91700430
Fumaric acid, cyclohex-3-enylmethyl nonyl ester
CID 91700431
Fumaric acid, cyclohex-3-enylmethyl decyl ester
CID 91700432
Fumaric acid, cyclohex-3-enylmethyl undecyl ester
CID 91700433
Fumaric acid, cyclohex-3-enylmethyl dodecyl ester
CID 91700434
Fumaric acid, cyclohex-3-enylmethyl tetradecyl ester
CID 91700435
Fumaric acid, cyclohex-3-enylmethyl pentadecyl ester
CID 91700436

Frequently Asked Questions

What is the IUPAC name of [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate?
The IUPAC name of [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate (CID 54351738) is [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate.
What is the SMILES notation for [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate?
The canonical SMILES for [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate is C=CC(=O)OC(OC(=O)C=C)C1=CCC(C(=C)C)CC1.
What is the InChIKey of [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate?
The InChIKey is UGGFUXSNTWXGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-14(17)19-16(20-15(18)6-2)13-9-7-12(8-10-13)11(3)4/h5-6,9,12,16H,1-3,7-8,10H2,4H3.
What are the key properties of [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate?
[prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [prop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] prop-2-enoate is sourced from PubChem (CID 54351738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).