3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one

C19H28O3 — CID 170070036

IUPAC3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one
SMILESC=C(C)[C@H]1CCC(COC2=CC(=O)CC2)=CC1C(C)OCC
InChIInChI=1S/C19H28O3/c1-5-21-14(4)19-10-15(6-9-18(19)13(2)3)12-22-17-8-7-16(20)11-17/h10-11,14,18-19H,2,5-9,12H2,1,3-4H3/t14?,18-,19?/m1/s1
InChIKeyHEHLYGAIKXKGLZ-PJOPYLDSSA-N
MW304.43 g/mol
LogP4.20
Rot. Bonds7

About 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one

3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one (PubChem CID 170070036) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one
PubChem CID170070036
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one
SMILESC=C(C)[C@H]1CCC(COC2=CC(=O)CC2)=CC1C(C)OCC
InChIInChI=1S/C19H28O3/c1-5-21-14(4)19-10-15(6-9-18(19)13(2)3)12-22-17-8-7-16(20)11-17/h10-11,14,18-19H,2,5-9,12H2,1,3-4H3/t14?,18-,19?/m1/s1
InChIKeyHEHLYGAIKXKGLZ-PJOPYLDSSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one?
The IUPAC name of 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one (CID 170070036) is 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one?
The canonical SMILES for 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one is C=C(C)[C@H]1CCC(COC2=CC(=O)CC2)=CC1C(C)OCC.
What is the InChIKey of 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one?
The InChIKey is HEHLYGAIKXKGLZ-PJOPYLDSSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-21-14(4)19-10-15(6-9-18(19)13(2)3)12-22-17-8-7-16(20)11-17/h10-11,14,18-19H,2,5-9,12H2,1,3-4H3/t14?,18-,19?/m1/s1.
What are the key properties of 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one?
3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one has a molecular weight of 304.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one is sourced from PubChem (CID 170070036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).