1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one

C23H34O — CID 89276881

IUPAC1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=CC2CCC(C(C)C3CCC(CC)CC3)CC2C=C1
InChIInChI=1S/C23H34O/c1-4-17-6-8-18(9-7-17)16(3)19-10-11-21-15-22(23(24)5-2)13-12-20(21)14-19/h5,12-13,15-21H,2,4,6-11,14H2,1,3H3
InChIKeyAWYFXLWLBFUNNR-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.12
Rot. Bonds5

About 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one

1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one (PubChem CID 89276881) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one
PubChem CID89276881
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=CC2CCC(C(C)C3CCC(CC)CC3)CC2C=C1
InChIInChI=1S/C23H34O/c1-4-17-6-8-18(9-7-17)16(3)19-10-11-21-15-22(23(24)5-2)13-12-20(21)14-19/h5,12-13,15-21H,2,4,6-11,14H2,1,3H3
InChIKeyAWYFXLWLBFUNNR-UHFFFAOYSA-N
XLogP6.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one (CID 89276881) is 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one is C=CC(=O)C1=CC2CCC(C(C)C3CCC(CC)CC3)CC2C=C1.
What is the InChIKey of 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one?
The InChIKey is AWYFXLWLBFUNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O/c1-4-17-6-8-18(9-7-17)16(3)19-10-11-21-15-22(23(24)5-2)13-12-20(21)14-19/h5,12-13,15-21H,2,4,6-11,14H2,1,3H3.
What are the key properties of 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one?
1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one has a molecular weight of 326.52 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 89276881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).