1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one

C23H35O5P — CID 91088876

IUPAC1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
SMILESCCOP(=O)(OCC)C(C)C(=O)C=Cc1cc(C(C)(C)C)c(O)c2c1CCCC2
InChIInChI=1S/C23H35O5P/c1-7-27-29(26,28-8-2)16(3)21(24)14-13-17-15-20(23(4,5)6)22(25)19-12-10-9-11-18(17)19/h13-16,25H,7-12H2,1-6H3
InChIKeyGSGPSOTZXDCFCU-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.81
Rot. Bonds8

About 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one

1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one (PubChem CID 91088876) has the molecular formula C23H35O5P and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one.

Molecular Properties

Compound Name1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
PubChem CID91088876
Molecular FormulaC23H35O5P
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Name1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
SMILESCCOP(=O)(OCC)C(C)C(=O)C=Cc1cc(C(C)(C)C)c(O)c2c1CCCC2
InChIInChI=1S/C23H35O5P/c1-7-27-29(26,28-8-2)16(3)21(24)14-13-17-15-20(23(4,5)6)22(25)19-12-10-9-11-18(17)19/h13-16,25H,7-12H2,1-6H3
InChIKeyGSGPSOTZXDCFCU-UHFFFAOYSA-N
XLogP5.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
CID 10005298
[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid
CID 173180433
4-[2,2-bis(dipropoxyphosphoryl)ethenyl]-2-tert-butyl-5,6,7,8-tetrahydronaphthalen-1-ol
CID 19767561
bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium
CID 87872058
(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one
CID 10321126
2,6-ditert-butyl-4-[(R)-diethoxyphosphoryl(piperidin-1-yl)methyl]phenol
CID 94776369
(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one
CID 71601287
5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one
CID 154454992
bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)
CID 159158604
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
2-tert-butyl-4-diethoxyphosphoryl-6-methylphenol
CID 2385006
ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate
CID 88843385

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
The IUPAC name of 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one (CID 91088876) is 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one.
What is the SMILES notation for 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
The canonical SMILES for 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one is CCOP(=O)(OCC)C(C)C(=O)C=Cc1cc(C(C)(C)C)c(O)c2c1CCCC2.
What is the InChIKey of 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
The InChIKey is GSGPSOTZXDCFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35O5P/c1-7-27-29(26,28-8-2)16(3)21(24)14-13-17-15-20(23(4,5)6)22(25)19-12-10-9-11-18(17)19/h13-16,25H,7-12H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one has a molecular weight of 422.50 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one is sourced from PubChem (CID 91088876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).