5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one

C26H38O2 — CID 59695683

IUPAC5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C26H38O2/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-26(17-15-24)28-19-18-25(27)4-2/h4,14-17,20-23H,2-3,5-13,18-19H2,1H3
InChIKeyDXSOAMMJRFIPTQ-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.09
Rot. Bonds9

About 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one

5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one (PubChem CID 59695683) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one.

Molecular Properties

Compound Name5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
PubChem CID59695683
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C26H38O2/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-26(17-15-24)28-19-18-25(27)4-2/h4,14-17,20-23H,2-3,5-13,18-19H2,1H3
InChIKeyDXSOAMMJRFIPTQ-UHFFFAOYSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one?
The IUPAC name of 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one (CID 59695683) is 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one.
What is the SMILES notation for 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one?
The canonical SMILES for 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one is C=CC(=O)CCOc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one?
The InChIKey is DXSOAMMJRFIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-26(17-15-24)28-19-18-25(27)4-2/h4,14-17,20-23H,2-3,5-13,18-19H2,1H3.
What are the key properties of 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one?
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one has a molecular weight of 382.59 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one is sourced from PubChem (CID 59695683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).