dibutyl hex-3-ynedioate

C14H22O4 — CID 87458228

IUPACdibutyl hex-3-ynedioate
SMILESCCCCOC(=O)CC#CCC(=O)OCCCC
InChIInChI=1S/C14H22O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-6,9-12H2,1-2H3
InChIKeyFWKYUHYNEAIEJC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.46
Rot. Bonds8

About dibutyl hex-3-ynedioate

dibutyl hex-3-ynedioate (PubChem CID 87458228) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dibutyl hex-3-ynedioate.

Molecular Properties

Compound Namedibutyl hex-3-ynedioate
PubChem CID87458228
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedibutyl hex-3-ynedioate
SMILESCCCCOC(=O)CC#CCC(=O)OCCCC
InChIInChI=1S/C14H22O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-6,9-12H2,1-2H3
InChIKeyFWKYUHYNEAIEJC-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-iodobut-3-ynoate
CID 175007335
dinonyl octa-3,5-diynedioate
CID 71342855
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
dibutyl heptadecanedioate
CID 87117348
butyl 2-methanidyloxyacetate;rutherfordium
CID 155657474
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate
CID 86021323
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of dibutyl hex-3-ynedioate?
The IUPAC name of dibutyl hex-3-ynedioate (CID 87458228) is dibutyl hex-3-ynedioate.
What is the SMILES notation for dibutyl hex-3-ynedioate?
The canonical SMILES for dibutyl hex-3-ynedioate is CCCCOC(=O)CC#CCC(=O)OCCCC.
What is the InChIKey of dibutyl hex-3-ynedioate?
The InChIKey is FWKYUHYNEAIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-6,9-12H2,1-2H3.
What are the key properties of dibutyl hex-3-ynedioate?
dibutyl hex-3-ynedioate has a molecular weight of 254.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hex-3-ynedioate is sourced from PubChem (CID 87458228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).