methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate

C20H32O4 — CID 102302169

IUPACmethyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H32O4/c1-20(14-13-17(21)22-2)23-18(15-9-5-3-6-10-15)19(24-20)16-11-7-4-8-12-16/h13-16,18-19H,3-12H2,1-2H3/b14-13+/t18-,19-/m1/s1
InChIKeyXSHSWZLULJOHEV-WKWPXIAWSA-N
MW336.47 g/mol
LogP4.38
Rot. Bonds4

About methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate

methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate (PubChem CID 102302169) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate
PubChem CID102302169
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namemethyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H32O4/c1-20(14-13-17(21)22-2)23-18(15-9-5-3-6-10-15)19(24-20)16-11-7-4-8-12-16/h13-16,18-19H,3-12H2,1-2H3/b14-13+/t18-,19-/m1/s1
InChIKeyXSHSWZLULJOHEV-WKWPXIAWSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,4S,8R)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldec-2-enoate
CID 24822385
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
(2R,3R)-2,3-dicyclohexyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 15444666
[4-[2-(4-Ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
CID 54119466
[4-[2-(4-Methylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
CID 54201339
[4-[2-(4-Propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
CID 54392022
Ethyl 3-(1,4-Dioxaspiro[4.5]decan-8-yl)acrylate
CID 57904170
(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026913
(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027032
Ethyl 3-{1,4-dioxaspiro[4.5]decan-8-yl}prop-2-enoate
CID 76637550
[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] (E)-pent-2-enoate
CID 88337765

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate (CID 102302169) is methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate is COC(=O)/C=C/C1(C)O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate?
The InChIKey is XSHSWZLULJOHEV-WKWPXIAWSA-N. The full InChI is InChI=1S/C20H32O4/c1-20(14-13-17(21)22-2)23-18(15-9-5-3-6-10-15)19(24-20)16-11-7-4-8-12-16/h13-16,18-19H,3-12H2,1-2H3/b14-13+/t18-,19-/m1/s1.
What are the key properties of methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate?
methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3-dioxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 102302169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).