bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate

C60H116O8 — CID 89462973

IUPACbis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
SMILESCCC(CCCCCCCCCCCCCCCC(=O)OCCC(C)C)C(=O)OCCC(C)C.CCCCCOC(=O)CCCCCCCCCCCCCCCC(CC)C(=O)OCCCCC
InChIInChI=1S/2C30H58O4/c1-6-28(30(32)34-25-23-27(4)5)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29(31)33-24-22-26(2)3;1-4-7-22-26-33-29(31)25-21-19-17-15-13-11-9-10-12-14-16-18-20-24-28(6-3)30(32)34-27-23-8-5-2/h26-28H,6-25H2,1-5H3;28H,4-27H2,1-3H3
InChIKeyFBIGZRLCMJGETL-UHFFFAOYSA-N
MW965.58 g/mol
LogP18.37
Rot. Bonds50

About bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate

bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate (PubChem CID 89462973) has the molecular formula C60H116O8 and a molecular weight of 965.58 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
PubChem CID89462973
Molecular FormulaC60H116O8
Molecular Weight965.58 g/mol
Exact Mass964.87
IUPAC Namebis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
SMILESCCC(CCCCCCCCCCCCCCCC(=O)OCCC(C)C)C(=O)OCCC(C)C.CCCCCOC(=O)CCCCCCCCCCCCCCCC(CC)C(=O)OCCCCC
InChIInChI=1S/2C30H58O4/c1-6-28(30(32)34-25-23-27(4)5)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29(31)33-24-22-26(2)3;1-4-7-22-26-33-29(31)25-21-19-17-15-13-11-9-10-12-14-16-18-20-24-28(6-3)30(32)34-27-23-8-5-2/h26-28H,6-25H2,1-5H3;28H,4-27H2,1-3H3
InChIKeyFBIGZRLCMJGETL-UHFFFAOYSA-N
XLogP18.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.58
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2-ethylpentadecanedioate
CID 87116486
bis(5-methylhexyl) 2-ethylheptadecanedioate
CID 87117297
bis(4-methylpentyl) 2-ethylnonadecanedioate
CID 87117275
bis(10-methylundecyl) 2-ethylhexanedioate
CID 141285413
dibutyl 2-ethylnonadecanedioate
CID 87116783
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate?
The IUPAC name of bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate (CID 89462973) is bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate is CCC(CCCCCCCCCCCCCCCC(=O)OCCC(C)C)C(=O)OCCC(C)C.CCCCCOC(=O)CCCCCCCCCCCCCCCC(CC)C(=O)OCCCCC.
What is the InChIKey of bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate?
The InChIKey is FBIGZRLCMJGETL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H58O4/c1-6-28(30(32)34-25-23-27(4)5)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29(31)33-24-22-26(2)3;1-4-7-22-26-33-29(31)25-21-19-17-15-13-11-9-10-12-14-16-18-20-24-28(6-3)30(32)34-27-23-8-5-2/h26-28H,6-25H2,1-5H3;28H,4-27H2,1-3H3.
What are the key properties of bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate?
bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate has a molecular weight of 965.58 g/mol, XLogP of 18.37, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate is sourced from PubChem (CID 89462973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).