pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate

C39H76O4 — CID 138599018

IUPACpentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate
SMILESCCCCCCCCCC(CCCCCCCCC)CCCOC(=CO)CCCC(CC)CCCC(=O)OCCCCC
InChIInChI=1S/C39H76O4/c1-5-9-12-14-16-18-20-26-37(27-21-19-17-15-13-10-6-2)30-25-34-42-38(35-40)31-23-28-36(8-4)29-24-32-39(41)43-33-22-11-7-3/h35-37,40H,5-34H2,1-4H3
InChIKeyDKTLIQICIOYTDV-UHFFFAOYSA-N
MW609.03 g/mol
LogP13.18
Rot. Bonds34

About pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate

pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate (PubChem CID 138599018) has the molecular formula C39H76O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate.

Molecular Properties

Compound Namepentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate
PubChem CID138599018
Molecular FormulaC39H76O4
Molecular Weight609.03 g/mol
Exact Mass608.57
IUPAC Namepentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate
SMILESCCCCCCCCCC(CCCCCCCCC)CCCOC(=CO)CCCC(CC)CCCC(=O)OCCCCC
InChIInChI=1S/C39H76O4/c1-5-9-12-14-16-18-20-26-37(27-21-19-17-15-13-10-6-2)30-25-34-42-38(35-40)31-23-28-36(8-4)29-24-32-39(41)43-33-22-11-7-3/h35-37,40H,5-34H2,1-4H3
InChIKeyDKTLIQICIOYTDV-UHFFFAOYSA-N
XLogP13.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-ethylhexadecyl hexanoate
CID 141147025
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
dioctyl 4-ethyloctadecanedioate
CID 87117289
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
dioctyl 3-ethyltridecanedioate
CID 87117223
bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
CID 89462623
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703

Frequently Asked Questions

What is the IUPAC name of pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate?
The IUPAC name of pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate (CID 138599018) is pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate.
What is the SMILES notation for pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate?
The canonical SMILES for pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate is CCCCCCCCCC(CCCCCCCCC)CCCOC(=CO)CCCC(CC)CCCC(=O)OCCCCC.
What is the InChIKey of pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate?
The InChIKey is DKTLIQICIOYTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O4/c1-5-9-12-14-16-18-20-26-37(27-21-19-17-15-13-10-6-2)30-25-34-42-38(35-40)31-23-28-36(8-4)29-24-32-39(41)43-33-22-11-7-3/h35-37,40H,5-34H2,1-4H3.
What are the key properties of pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate?
pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate has a molecular weight of 609.03 g/mol, XLogP of 13.18, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate is sourced from PubChem (CID 138599018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).