1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate

C48H93NO5 — CID 170362259

IUPAC1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
SMILESC=C(CCCN(C)C)OC(CCCCC(C)(C)C(=O)OCCCCCCCCCC)CCCCC(C)(C)C(=O)OCC(CCCCC)CCCCCCC
InChIInChI=1S/C48H93NO5/c1-11-14-17-19-20-21-23-30-40-52-45(50)47(5,6)37-28-26-35-44(54-42(4)32-31-39-49(9)10)36-27-29-38-48(7,8)46(51)53-41-43(33-24-16-13-3)34-25-22-18-15-12-2/h43-44H,4,11-41H2,1-3,5-10H3
InChIKeyBDIQRZJHBBRHJK-UHFFFAOYSA-N
MW764.27 g/mol
LogP14.18
Rot. Bonds39

About 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate

1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate (PubChem CID 170362259) has the molecular formula C48H93NO5 and a molecular weight of 764.27 g/mol. Its IUPAC name is 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate.

Molecular Properties

Compound Name1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
PubChem CID170362259
Molecular FormulaC48H93NO5
Molecular Weight764.27 g/mol
Exact Mass763.71
IUPAC Name1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
SMILESC=C(CCCN(C)C)OC(CCCCC(C)(C)C(=O)OCCCCCCCCCC)CCCCC(C)(C)C(=O)OCC(CCCCC)CCCCCCC
InChIInChI=1S/C48H93NO5/c1-11-14-17-19-20-21-23-30-40-52-45(50)47(5,6)37-28-26-35-44(54-42(4)32-31-39-49(9)10)36-27-29-38-48(7,8)46(51)53-41-43(33-24-16-13-3)34-25-22-18-15-12-2/h43-44H,4,11-41H2,1-3,5-10H3
InChIKeyBDIQRZJHBBRHJK-UHFFFAOYSA-N
XLogP14.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.27
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321460
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate?
The IUPAC name of 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate (CID 170362259) is 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate.
What is the SMILES notation for 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate?
The canonical SMILES for 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate is C=C(CCCN(C)C)OC(CCCCC(C)(C)C(=O)OCCCCCCCCCC)CCCCC(C)(C)C(=O)OCC(CCCCC)CCCCCCC.
What is the InChIKey of 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate?
The InChIKey is BDIQRZJHBBRHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO5/c1-11-14-17-19-20-21-23-30-40-52-45(50)47(5,6)37-28-26-35-44(54-42(4)32-31-39-49(9)10)36-27-29-38-48(7,8)46(51)53-41-43(33-24-16-13-3)34-25-22-18-15-12-2/h43-44H,4,11-41H2,1-3,5-10H3.
What are the key properties of 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate?
1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate has a molecular weight of 764.27 g/mol, XLogP of 14.18, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate is sourced from PubChem (CID 170362259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).