2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide

C29H57NO2 — CID 88957916

IUPAC2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide
SMILESCCCCCCC(C/C=C\CCCCCCCNC(=O)C(C)(C)CC)OC(C)(CC)CC
InChIInChI=1S/C29H57NO2/c1-8-12-13-20-23-26(32-29(7,10-3)11-4)24-21-18-16-14-15-17-19-22-25-30-27(31)28(5,6)9-2/h18,21,26H,8-17,19-20,22-25H2,1-7H3,(H,30,31)/b21-18-
InChIKeyFHOSHBPZBFFAAO-UZYVYHOESA-N
MW451.78 g/mol
LogP8.76
Rot. Bonds21

About 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide

2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide (PubChem CID 88957916) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide
PubChem CID88957916
Molecular FormulaC29H57NO2
Molecular Weight451.78 g/mol
Exact Mass451.44
IUPAC Name2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide
SMILESCCCCCCC(C/C=C\CCCCCCCNC(=O)C(C)(C)CC)OC(C)(CC)CC
InChIInChI=1S/C29H57NO2/c1-8-12-13-20-23-26(32-29(7,10-3)11-4)24-21-18-16-14-15-17-19-22-25-30-27(31)28(5,6)9-2/h18,21,26H,8-17,19-20,22-25H2,1-7H3,(H,30,31)/b21-18-
InChIKeyFHOSHBPZBFFAAO-UZYVYHOESA-N
XLogP8.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
CID 123444717
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
(2R)-2-hydroxy-N-octadec-9-enylpropanamide
CID 123550405
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
(Z)-2,2,3-trimethyl-N'-propyldocos-13-enehydrazide
CID 89428591
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
butane;2,2-dimethyl-3-(3-methylhexan-3-yloxy)-N-nonylpropanamide;ethane
CID 177149883
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
CID 174259161
1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol
CID 173440368
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide?
The IUPAC name of 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide (CID 88957916) is 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide?
The canonical SMILES for 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide is CCCCCCC(C/C=C\CCCCCCCNC(=O)C(C)(C)CC)OC(C)(CC)CC.
What is the InChIKey of 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide?
The InChIKey is FHOSHBPZBFFAAO-UZYVYHOESA-N. The full InChI is InChI=1S/C29H57NO2/c1-8-12-13-20-23-26(32-29(7,10-3)11-4)24-21-18-16-14-15-17-19-22-25-30-27(31)28(5,6)9-2/h18,21,26H,8-17,19-20,22-25H2,1-7H3,(H,30,31)/b21-18-.
What are the key properties of 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide?
2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide has a molecular weight of 451.78 g/mol, XLogP of 8.76, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide is sourced from PubChem (CID 88957916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).