2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane

C38H77NO — CID 144884116

IUPAC2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane
SMILESCCC.CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)NC(=O)C(C)CCCC
InChIInChI=1S/C35H69NO.C3H8/c1-5-8-11-13-15-19-23-28-34(36-35(37)31(4)25-10-7-3)29-24-20-16-18-22-27-33-30-32(33)26-21-17-14-12-9-6-2;1-3-2/h31-34H,5-30H2,1-4H3,(H,36,37);3H2,1-2H3
InChIKeyZLPYVZHZLFMKCR-UHFFFAOYSA-N
MW564.04 g/mol
LogP12.97
Rot. Bonds28

About 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane

2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane (PubChem CID 144884116) has the molecular formula C38H77NO and a molecular weight of 564.04 g/mol. Its IUPAC name is 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane.

Molecular Properties

Compound Name2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane
PubChem CID144884116
Molecular FormulaC38H77NO
Molecular Weight564.04 g/mol
Exact Mass563.60
IUPAC Name2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane
SMILESCCC.CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)NC(=O)C(C)CCCC
InChIInChI=1S/C35H69NO.C3H8/c1-5-8-11-13-15-19-23-28-34(36-35(37)31(4)25-10-7-3)29-24-20-16-18-22-27-33-30-32(33)26-21-17-14-12-9-6-2;1-3-2/h31-34H,5-30H2,1-4H3,(H,36,37);3H2,1-2H3
InChIKeyZLPYVZHZLFMKCR-UHFFFAOYSA-N
XLogP12.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-pentadecan-8-ylpentanamide
CID 135127559
4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide
CID 125469875
N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine
CID 135356098
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
N-(1,3-dihydroxypropan-2-yl)-2-methylhexanamide
CID 154697432
5-amino-2-methyl-N-octan-4-ylpentanamide
CID 106025739
N-tridecan-5-ylprop-2-enamide
CID 141277245
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028
(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226
(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
CID 58300520
tetracosan-7-ylcarbamic acid
CID 174971308
2-methyl-N-propan-2-ylhexanamide
CID 19752015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane?
The IUPAC name of 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane (CID 144884116) is 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane.
What is the SMILES notation for 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane?
The canonical SMILES for 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane is CCC.CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)NC(=O)C(C)CCCC.
What is the InChIKey of 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane?
The InChIKey is ZLPYVZHZLFMKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO.C3H8/c1-5-8-11-13-15-19-23-28-34(36-35(37)31(4)25-10-7-3)29-24-20-16-18-22-27-33-30-32(33)26-21-17-14-12-9-6-2;1-3-2/h31-34H,5-30H2,1-4H3,(H,36,37);3H2,1-2H3.
What are the key properties of 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane?
2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane has a molecular weight of 564.04 g/mol, XLogP of 12.97, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane is sourced from PubChem (CID 144884116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).