(tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate

C39H72NO2P — CID 154586029

IUPAC(tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCc1ccccn1
InChIInChI=1S/C39H72NO2P/c1-5-9-34-43(35-10-6-2,36-11-7-3,37-12-8-4)42-39(41)32-27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-38-31-28-29-33-40-38/h13,15,28-29,31,33H,5-12,14,16-27,30,32,34-37H2,1-4H3/b15-13-
InChIKeyLHLYLPARGISOEE-SQFISAMPSA-N
MW617.98 g/mol
LogP12.85
Rot. Bonds30

About (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate

(tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate (PubChem CID 154586029) has the molecular formula C39H72NO2P and a molecular weight of 617.98 g/mol. Its IUPAC name is (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate.

Molecular Properties

Compound Name(tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate
PubChem CID154586029
Molecular FormulaC39H72NO2P
Molecular Weight617.98 g/mol
Exact Mass617.53
IUPAC Name(tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCc1ccccn1
InChIInChI=1S/C39H72NO2P/c1-5-9-34-43(35-10-6-2,36-11-7-3,37-12-8-4)42-39(41)32-27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-38-31-28-29-33-40-38/h13,15,28-29,31,33H,5-12,14,16-27,30,32,34-37H2,1-4H3/b15-13-
InChIKeyLHLYLPARGISOEE-SQFISAMPSA-N
XLogP12.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.98
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(9Z,12Z)-18-pyridin-2-yloctadeca-9,12-dienamide
CID 122703922
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
2-undecylpyridine
CID 66882765
(Z)-N-pyridin-2-yloctadec-9-enamide
CID 145189388
2-tetradecylpyridine;hydrochloride
CID 45489746
2-hexadecylpyridine;hydrate
CID 141211108
hydroxymethanone;2-undecylpyridine;zinc
CID 87363330
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
2-hex-4-enylpyridine
CID 174507430
chromium;2-pentylpyridine;hydrochloride
CID 175220071
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204

Frequently Asked Questions

What is the IUPAC name of (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate?
The IUPAC name of (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate (CID 154586029) is (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate.
What is the SMILES notation for (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate?
The canonical SMILES for (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate is CCCCP(CCCC)(CCCC)(CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCc1ccccn1.
What is the InChIKey of (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate?
The InChIKey is LHLYLPARGISOEE-SQFISAMPSA-N. The full InChI is InChI=1S/C39H72NO2P/c1-5-9-34-43(35-10-6-2,36-11-7-3,37-12-8-4)42-39(41)32-27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-38-31-28-29-33-40-38/h13,15,28-29,31,33H,5-12,14,16-27,30,32,34-37H2,1-4H3/b15-13-.
What are the key properties of (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate?
(tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate has a molecular weight of 617.98 g/mol, XLogP of 12.85, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate is sourced from PubChem (CID 154586029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).