ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate

C32H53O4P — CID 58757831

IUPACethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate
SMILESCCCCCCCCCC1=CC=C(OP(=O)(OCC)Oc2ccc(CCCCCCCCC)cc2)CC1
InChIInChI=1S/C32H53O4P/c1-4-7-9-11-13-15-17-19-29-21-25-31(26-22-29)35-37(33,34-6-3)36-32-27-23-30(24-28-32)20-18-16-14-12-10-8-5-2/h21-23,25-27H,4-20,24,28H2,1-3H3
InChIKeyNTPODGHEQISIEH-UHFFFAOYSA-N
MW532.75 g/mol
LogP11.26
Rot. Bonds22

About ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate

ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate (PubChem CID 58757831) has the molecular formula C32H53O4P and a molecular weight of 532.75 g/mol. Its IUPAC name is ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate.

Molecular Properties

Compound Nameethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate
PubChem CID58757831
Molecular FormulaC32H53O4P
Molecular Weight532.75 g/mol
Exact Mass532.37
IUPAC Nameethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate
SMILESCCCCCCCCCC1=CC=C(OP(=O)(OCC)Oc2ccc(CCCCCCCCC)cc2)CC1
InChIInChI=1S/C32H53O4P/c1-4-7-9-11-13-15-17-19-29-21-25-31(26-22-29)35-37(33,34-6-3)36-32-27-23-30(24-28-32)20-18-16-14-12-10-8-5-2/h21-23,25-27H,4-20,24,28H2,1-3H3
InChIKeyNTPODGHEQISIEH-UHFFFAOYSA-N
XLogP11.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(4-hexadecylphenyl) phosphate
CID 139663142
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate
CID 139757740
tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate
CID 139757744
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
1-hexoxy-4-pentylbenzene
CID 54277450
bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CID 13326367
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
didodecyl (4-methylphenyl) phosphate
CID 22637276
ethyl bis(4-hydroxyphenyl) phosphate
CID 137357860
(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 140845535

Frequently Asked Questions

What is the IUPAC name of ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate?
The IUPAC name of ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate (CID 58757831) is ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate.
What is the SMILES notation for ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate?
The canonical SMILES for ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate is CCCCCCCCCC1=CC=C(OP(=O)(OCC)Oc2ccc(CCCCCCCCC)cc2)CC1.
What is the InChIKey of ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate?
The InChIKey is NTPODGHEQISIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53O4P/c1-4-7-9-11-13-15-17-19-29-21-25-31(26-22-29)35-37(33,34-6-3)36-32-27-23-30(24-28-32)20-18-16-14-12-10-8-5-2/h21-23,25-27H,4-20,24,28H2,1-3H3.
What are the key properties of ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate?
ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate has a molecular weight of 532.75 g/mol, XLogP of 11.26, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate is sourced from PubChem (CID 58757831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).