ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate

C19H22O3 — CID 169448746

IUPACethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate
SMILESC#CCC1(C(=O)OCC)CC=C(c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H22O3/c1-4-12-19(18(20)22-5-2)13-10-16(11-14-19)15-6-8-17(21-3)9-7-15/h1,6-10H,5,11-14H2,2-3H3
InChIKeyMGFJYHJZINHJSV-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.84
Rot. Bonds5

About ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate

ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate (PubChem CID 169448746) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate
PubChem CID169448746
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Nameethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate
SMILESC#CCC1(C(=O)OCC)CC=C(c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H22O3/c1-4-12-19(18(20)22-5-2)13-10-16(11-14-19)15-6-8-17(21-3)9-7-15/h1,6-10H,5,11-14H2,2-3H3
InChIKeyMGFJYHJZINHJSV-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate (CID 169448746) is ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate is C#CCC1(C(=O)OCC)CC=C(c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate?
The InChIKey is MGFJYHJZINHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-12-19(18(20)22-5-2)13-10-16(11-14-19)15-6-8-17(21-3)9-7-15/h1,6-10H,5,11-14H2,2-3H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate?
ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-1-prop-2-ynylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 169448746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).