9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane

C56H114O3 — CID 156639900

IUPAC9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane
SMILESC=C(CC(CCCCC)CCCCC)OCCCCCCCCC(CCCCCCCCC)COCCCC.CCCCCC.CCCCCC(CCCC)CC(C)=O
InChIInChI=1S/C37H74O2.C13H26O.C6H14/c1-6-10-14-15-16-19-24-29-37(34-38-31-13-9-4)30-25-20-17-18-21-26-32-39-35(5)33-36(27-22-11-7-2)28-23-12-8-3;1-4-6-8-10-13(9-7-5-2)11-12(3)14;1-3-5-6-4-2/h36-37H,5-34H2,1-4H3;13H,4-11H2,1-3H3;3-6H2,1-2H3
InChIKeyGNLONMSFZWIHIQ-UHFFFAOYSA-N
MW835.52 g/mol
LogP19.93
Rot. Bonds45

About 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane

9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane (PubChem CID 156639900) has the molecular formula C56H114O3 and a molecular weight of 835.52 g/mol. Its IUPAC name is 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane.

Molecular Properties

Compound Name9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane
PubChem CID156639900
Molecular FormulaC56H114O3
Molecular Weight835.52 g/mol
Exact Mass834.88
IUPAC Name9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane
SMILESC=C(CC(CCCCC)CCCCC)OCCCCCCCCC(CCCCCCCCC)COCCCC.CCCCCC.CCCCCC(CCCC)CC(C)=O
InChIInChI=1S/C37H74O2.C13H26O.C6H14/c1-6-10-14-15-16-19-24-29-37(34-38-31-13-9-4)30-25-20-17-18-21-26-32-39-35(5)33-36(27-22-11-7-2)28-23-12-8-3;1-4-6-8-10-13(9-7-5-2)11-12(3)14;1-3-5-6-4-2/h36-37H,5-34H2,1-4H3;13H,4-11H2,1-3H3;3-6H2,1-2H3
InChIKeyGNLONMSFZWIHIQ-UHFFFAOYSA-N
XLogP19.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.52
LogP ≤ 519.93
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane?
The IUPAC name of 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane (CID 156639900) is 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane.
What is the SMILES notation for 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane?
The canonical SMILES for 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane is C=C(CC(CCCCC)CCCCC)OCCCCCCCCC(CCCCCCCCC)COCCCC.CCCCCC.CCCCCC(CCCC)CC(C)=O.
What is the InChIKey of 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane?
The InChIKey is GNLONMSFZWIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O2.C13H26O.C6H14/c1-6-10-14-15-16-19-24-29-37(34-38-31-13-9-4)30-25-20-17-18-21-26-32-39-35(5)33-36(27-22-11-7-2)28-23-12-8-3;1-4-6-8-10-13(9-7-5-2)11-12(3)14;1-3-5-6-4-2/h36-37H,5-34H2,1-4H3;13H,4-11H2,1-3H3;3-6H2,1-2H3.
What are the key properties of 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane?
9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane has a molecular weight of 835.52 g/mol, XLogP of 19.93, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(butoxymethyl)-1-(4-pentylnon-1-en-2-yloxy)octadecane;4-butylnonan-2-one;hexane is sourced from PubChem (CID 156639900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).