methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate

C18H28O4 — CID 54481928

IUPACmethyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
SMILESCCC(=O)OC(=CC(=O)OC)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H28O4/c1-6-16(19)22-14(12-17(20)21-5)9-10-15-13(2)8-7-11-18(15,3)4/h12H,6-11H2,1-5H3
InChIKeyXPPCEGPKWHTYHO-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.30
Rot. Bonds6

About methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate

methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate (PubChem CID 54481928) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
PubChem CID54481928
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
SMILESCCC(=O)OC(=CC(=O)OC)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H28O4/c1-6-16(19)22-14(12-17(20)21-5)9-10-15-13(2)8-7-11-18(15,3)4/h12H,6-11H2,1-5H3
InChIKeyXPPCEGPKWHTYHO-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The IUPAC name of methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate (CID 54481928) is methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate.
What is the SMILES notation for methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The canonical SMILES for methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate is CCC(=O)OC(=CC(=O)OC)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The InChIKey is XPPCEGPKWHTYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-16(19)22-14(12-17(20)21-5)9-10-15-13(2)8-7-11-18(15,3)4/h12H,6-11H2,1-5H3.
What are the key properties of methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate has a molecular weight of 308.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propanoyloxy-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate is sourced from PubChem (CID 54481928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).