1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane

C31H63O3P — CID 102580329

IUPAC1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane
SMILESC=C(CCCCC)P(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C31H63O3P/c1-5-8-11-13-15-17-19-21-23-26-29-33-35(32,31(4)28-25-10-7-3)34-30-27-24-22-20-18-16-14-12-9-6-2/h4-30H2,1-3H3
InChIKeyVNTCOGGORRYWPQ-UHFFFAOYSA-N
MW514.82 g/mol
LogP12.15
Rot. Bonds29

About 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane

1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane (PubChem CID 102580329) has the molecular formula C31H63O3P and a molecular weight of 514.82 g/mol. Its IUPAC name is 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane.

Molecular Properties

Compound Name1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane
PubChem CID102580329
Molecular FormulaC31H63O3P
Molecular Weight514.82 g/mol
Exact Mass514.45
IUPAC Name1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane
SMILESC=C(CCCCC)P(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C31H63O3P/c1-5-8-11-13-15-17-19-21-23-26-29-33-35(32,31(4)28-25-10-7-3)34-30-27-24-22-20-18-16-14-12-9-6-2/h4-30H2,1-3H3
InChIKeyVNTCOGGORRYWPQ-UHFFFAOYSA-N
XLogP12.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.82
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Dioleyl phosphonate
CID 13652276
Phosphonic acid, di-9-octadecen-1-yl ester
CID 6437966
Phosphonic acid, 1-octenyl-, dioctyl ester
CID 6446661
Di-9-octadecen-1-yl phosphonate
CID 6335850
(Z)-1-dibutoxyphosphoryldec-1-ene
CID 134934042
10-Undecen-1-ol, phosphate (3:1)
CID 20571531
(15-Methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate
CID 24916753
[(Z)-octadec-9-enyl] phosphate
CID 20838602
(E)-1-dibutoxyphosphoryl-2-methyldec-1-ene
CID 101255953
Di(undec-10-en-1-yl) methylphosphonate
CID 122218568
Butoxy-dec-1-en-2-yl-oxophosphanium
CID 134933792
9-(Dibutoxyphosphorylmethylidene)heptadecane
CID 134934627

Frequently Asked Questions

What is the IUPAC name of 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane?
The IUPAC name of 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane (CID 102580329) is 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane.
What is the SMILES notation for 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane?
The canonical SMILES for 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane is C=C(CCCCC)P(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC.
What is the InChIKey of 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane?
The InChIKey is VNTCOGGORRYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63O3P/c1-5-8-11-13-15-17-19-21-23-26-29-33-35(32,31(4)28-25-10-7-3)34-30-27-24-22-20-18-16-14-12-9-6-2/h4-30H2,1-3H3.
What are the key properties of 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane?
1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane has a molecular weight of 514.82 g/mol, XLogP of 12.15, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane is sourced from PubChem (CID 102580329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).