dibutan-2-yl octanedioate

C16H30O4 — CID 593779

IUPACdibutan-2-yl octanedioate
SMILESCCC(C)OC(=O)CCCCCCC(=O)OC(C)CC
InChIInChI=1S/C16H30O4/c1-5-13(3)19-15(17)11-9-7-8-10-12-16(18)20-14(4)6-2/h13-14H,5-12H2,1-4H3
InChIKeyVVRUVPRIDCHORQ-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.01
Rot. Bonds11

About dibutan-2-yl octanedioate

dibutan-2-yl octanedioate (PubChem CID 593779) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dibutan-2-yl octanedioate.

Molecular Properties

Compound Namedibutan-2-yl octanedioate
PubChem CID593779
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedibutan-2-yl octanedioate
SMILESCCC(C)OC(=O)CCCCCCC(=O)OC(C)CC
InChIInChI=1S/C16H30O4/c1-5-13(3)19-15(17)11-9-7-8-10-12-16(18)20-14(4)6-2/h13-14H,5-12H2,1-4H3
InChIKeyVVRUVPRIDCHORQ-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl 7-aminoheptanoate
CID 60902438
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
butan-2-yl 4-methoxybutanoate
CID 134215761
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl octanedioate?
The IUPAC name of dibutan-2-yl octanedioate (CID 593779) is dibutan-2-yl octanedioate.
What is the SMILES notation for dibutan-2-yl octanedioate?
The canonical SMILES for dibutan-2-yl octanedioate is CCC(C)OC(=O)CCCCCCC(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl octanedioate?
The InChIKey is VVRUVPRIDCHORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-13(3)19-15(17)11-9-7-8-10-12-16(18)20-14(4)6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of dibutan-2-yl octanedioate?
dibutan-2-yl octanedioate has a molecular weight of 286.41 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl octanedioate is sourced from PubChem (CID 593779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).