4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate

C30H47O6PS — CID 123684102

IUPAC4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate
SMILESCCOP(=O)(OCC)OCCCCOC(=O)c1ccccc1SCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C30H47O6PS/c1-7-34-37(32,35-8-2)36-23-12-11-22-33-30(31)28-19-9-10-20-29(28)38-24-21-27(6)18-14-17-26(5)16-13-15-25(3)4/h9-10,15,17,19-21H,7-8,11-14,16,18,22-24H2,1-6H3
InChIKeyNRBSBBCDQNEWED-UHFFFAOYSA-N
MW566.74 g/mol
LogP9.33
Rot. Bonds20

About 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate

4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate (PubChem CID 123684102) has the molecular formula C30H47O6PS and a molecular weight of 566.74 g/mol. Its IUPAC name is 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate.

Molecular Properties

Compound Name4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate
PubChem CID123684102
Molecular FormulaC30H47O6PS
Molecular Weight566.74 g/mol
Exact Mass566.28
IUPAC Name4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate
SMILESCCOP(=O)(OCC)OCCCCOC(=O)c1ccccc1SCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C30H47O6PS/c1-7-34-37(32,35-8-2)36-23-12-11-22-33-30(31)28-19-9-10-20-29(28)38-24-21-27(6)18-14-17-26(5)16-13-15-25(3)4/h9-10,15,17,19-21H,7-8,11-14,16,18,22-24H2,1-6H3
InChIKeyNRBSBBCDQNEWED-UHFFFAOYSA-N
XLogP9.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 73056469
[4-(2-diethoxyphosphoryloxyethyl)phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate;[4-(2-diethoxyphosphoryloxyethyl)phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate;[4-(2-diethoxyphosphoryloxyethyl)phenyl] 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzoate;diethyl 2-[4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoyl]amino]phenyl]ethyl phosphate;diethyl 2-[4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]ethyl phosphate;diethyl 2-[4-[[2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzoyl]amino]phenyl]ethyl phosphate
CID 158560122
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 53239492
(Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane
CID 144735116
N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 73437849
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
diethyl 2-[4-[[2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzoyl]amino]phenyl]ethyl phosphate
CID 123607281
3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 68789854
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate?
The IUPAC name of 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate (CID 123684102) is 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate.
What is the SMILES notation for 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate?
The canonical SMILES for 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate is CCOP(=O)(OCC)OCCCCOC(=O)c1ccccc1SCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate?
The InChIKey is NRBSBBCDQNEWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47O6PS/c1-7-34-37(32,35-8-2)36-23-12-11-22-33-30(31)28-19-9-10-20-29(28)38-24-21-27(6)18-14-17-26(5)16-13-15-25(3)4/h9-10,15,17,19-21H,7-8,11-14,16,18,22-24H2,1-6H3.
What are the key properties of 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate?
4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate has a molecular weight of 566.74 g/mol, XLogP of 9.33, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate is sourced from PubChem (CID 123684102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).