1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one

C28H41NO2 — CID 123148726

IUPAC1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one
SMILESC=C=CCCCC(=O)CCN1CCC(c2ccc(OC3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C28H41NO2/c1-3-5-6-7-8-26(30)19-22-29-20-17-25(18-21-29)24-11-15-28(16-12-24)31-27-13-9-23(4-2)10-14-27/h5,11-12,15-16,23,25,27H,1,4,6-10,13-14,17-22H2,2H3
InChIKeyBDCINXBONIGASX-UHFFFAOYSA-N
MW423.64 g/mol
LogP6.68
Rot. Bonds11

About 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one

1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one (PubChem CID 123148726) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one.

Molecular Properties

Compound Name1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one
PubChem CID123148726
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one
SMILESC=C=CCCCC(=O)CCN1CCC(c2ccc(OC3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C28H41NO2/c1-3-5-6-7-8-26(30)19-22-29-20-17-25(18-21-29)24-11-15-28(16-12-24)31-27-13-9-23(4-2)10-14-27/h5,11-12,15-16,23,25,27H,1,4,6-10,13-14,17-22H2,2H3
InChIKeyBDCINXBONIGASX-UHFFFAOYSA-N
XLogP6.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one?
The IUPAC name of 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one (CID 123148726) is 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one.
What is the SMILES notation for 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one?
The canonical SMILES for 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one is C=C=CCCCC(=O)CCN1CCC(c2ccc(OC3CCC(CC)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one?
The InChIKey is BDCINXBONIGASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO2/c1-3-5-6-7-8-26(30)19-22-29-20-17-25(18-21-29)24-11-15-28(16-12-24)31-27-13-9-23(4-2)10-14-27/h5,11-12,15-16,23,25,27H,1,4,6-10,13-14,17-22H2,2H3.
What are the key properties of 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one?
1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one has a molecular weight of 423.64 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one is sourced from PubChem (CID 123148726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).