bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

C44H79F4NO4 — CID 167553141

IUPACbis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCCC(F)(F)/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\C(F)(F)CCCCC)CCCCCN(C)C
InChIInChI=1S/C44H79F4NO4/c1-7-9-23-33-43(45,46)35-31-38(3)52-41(50)29-21-15-11-13-18-26-40(28-20-17-25-37-49(5)6)27-19-14-12-16-22-30-42(51)53-39(4)32-36-44(47,48)34-24-10-8-2/h31-32,35-36,38-40H,7-30,33-34,37H2,1-6H3/b35-31-,36-32-
InChIKeyBVDASPMHLBERML-XGHKFRFXSA-N
MW762.11 g/mol
LogP13.59
Rot. Bonds36

About bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (PubChem CID 167553141) has the molecular formula C44H79F4NO4 and a molecular weight of 762.11 g/mol. Its IUPAC name is bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
PubChem CID167553141
Molecular FormulaC44H79F4NO4
Molecular Weight762.11 g/mol
Exact Mass761.59
IUPAC Namebis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCCC(F)(F)/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\C(F)(F)CCCCC)CCCCCN(C)C
InChIInChI=1S/C44H79F4NO4/c1-7-9-23-33-43(45,46)35-31-38(3)52-41(50)29-21-15-11-13-18-26-40(28-20-17-25-37-49(5)6)27-19-14-12-16-22-30-42(51)53-39(4)32-36-44(47,48)34-24-10-8-2/h31-32,35-36,38-40H,7-30,33-34,37H2,1-6H3/b35-31-,36-32-
InChIKeyBVDASPMHLBERML-XGHKFRFXSA-N
XLogP13.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.11
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553140
1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 165071594
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
1-(dimethylamino)-11-hexylheptadecan-6-one
CID 170053331
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446
2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
CID 169320595
2-[5-(dimethylamino)pentanoyloxy]tridecyl 3-pentyldodecanoate
CID 169320649
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The IUPAC name of bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (CID 167553141) is bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is CCCCCC(F)(F)/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\C(F)(F)CCCCC)CCCCCN(C)C.
What is the InChIKey of bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The InChIKey is BVDASPMHLBERML-XGHKFRFXSA-N. The full InChI is InChI=1S/C44H79F4NO4/c1-7-9-23-33-43(45,46)35-31-38(3)52-41(50)29-21-15-11-13-18-26-40(28-20-17-25-37-49(5)6)27-19-14-12-16-22-30-42(51)53-39(4)32-36-44(47,48)34-24-10-8-2/h31-32,35-36,38-40H,7-30,33-34,37H2,1-6H3/b35-31-,36-32-.
What are the key properties of bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate has a molecular weight of 762.11 g/mol, XLogP of 13.59, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is sourced from PubChem (CID 167553141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).