ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane

C38H87NO2 — CID 170615596

IUPACethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane
SMILESC=C(CCCCCCCCC)OCCCCCCN(CCCO)CCCCCCC.CC.CC.CC.CC.CCC
InChIInChI=1S/C27H55NO2.C3H8.4C2H6/c1-4-6-8-10-11-12-16-21-27(3)30-26-19-15-14-18-23-28(24-20-25-29)22-17-13-9-7-5-2;1-3-2;4*1-2/h29H,3-26H2,1-2H3;3H2,1-2H3;4*1-2H3
InChIKeyWQAKBXFLPUNZAH-UHFFFAOYSA-N
MW590.12 g/mol
LogP13.39
Rot. Bonds25

About ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane

ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane (PubChem CID 170615596) has the molecular formula C38H87NO2 and a molecular weight of 590.12 g/mol. Its IUPAC name is ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane.

Molecular Properties

Compound Nameethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane
PubChem CID170615596
Molecular FormulaC38H87NO2
Molecular Weight590.12 g/mol
Exact Mass589.67
IUPAC Nameethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane
SMILESC=C(CCCCCCCCC)OCCCCCCN(CCCO)CCCCCCC.CC.CC.CC.CC.CCC
InChIInChI=1S/C27H55NO2.C3H8.4C2H6/c1-4-6-8-10-11-12-16-21-27(3)30-26-19-15-14-18-23-28(24-20-25-29)22-17-13-9-7-5-2;1-3-2;4*1-2/h29H,3-26H2,1-2H3;3H2,1-2H3;4*1-2H3
InChIKeyWQAKBXFLPUNZAH-UHFFFAOYSA-N
XLogP13.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-oct-1-en-2-yloxydodecane
CID 58247133
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
2-icos-1-en-2-yloxyethanol
CID 141375140
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
CID 176810769
4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate
CID 176810844
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate
CID 166923111
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
CID 178033106

Frequently Asked Questions

What is the IUPAC name of ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane?
The IUPAC name of ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane (CID 170615596) is ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane.
What is the SMILES notation for ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane?
The canonical SMILES for ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane is C=C(CCCCCCCCC)OCCCCCCN(CCCO)CCCCCCC.CC.CC.CC.CC.CCC.
What is the InChIKey of ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane?
The InChIKey is WQAKBXFLPUNZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2.C3H8.4C2H6/c1-4-6-8-10-11-12-16-21-27(3)30-26-19-15-14-18-23-28(24-20-25-29)22-17-13-9-7-5-2;1-3-2;4*1-2/h29H,3-26H2,1-2H3;3H2,1-2H3;4*1-2H3.
What are the key properties of ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane?
ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane has a molecular weight of 590.12 g/mol, XLogP of 13.39, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[heptyl(6-undec-1-en-2-yloxyhexyl)amino]propan-1-ol;propane is sourced from PubChem (CID 170615596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).