11,11-dibutoxy-1-chloroundec-4-yne

C19H35ClO2 — CID 165174995

IUPAC11,11-dibutoxy-1-chloroundec-4-yne
SMILESCCCCOC(CCCCCC#CCCCCl)OCCCC
InChIInChI=1S/C19H35ClO2/c1-3-5-17-21-19(22-18-6-4-2)15-13-11-9-7-8-10-12-14-16-20/h19H,3-7,9,11-18H2,1-2H3
InChIKeyCOMQHYUEGABBAC-UHFFFAOYSA-N
MW330.94 g/mol
LogP5.92
Rot. Bonds15

About 11,11-dibutoxy-1-chloroundec-4-yne

11,11-dibutoxy-1-chloroundec-4-yne (PubChem CID 165174995) has the molecular formula C19H35ClO2 and a molecular weight of 330.94 g/mol. Its IUPAC name is 11,11-dibutoxy-1-chloroundec-4-yne.

Molecular Properties

Compound Name11,11-dibutoxy-1-chloroundec-4-yne
PubChem CID165174995
Molecular FormulaC19H35ClO2
Molecular Weight330.94 g/mol
Exact Mass330.23
IUPAC Name11,11-dibutoxy-1-chloroundec-4-yne
SMILESCCCCOC(CCCCCC#CCCCCl)OCCCC
InChIInChI=1S/C19H35ClO2/c1-3-5-17-21-19(22-18-6-4-2)15-13-11-9-7-8-10-12-14-16-20/h19H,3-7,9,11-18H2,1-2H3
InChIKeyCOMQHYUEGABBAC-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.94
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
1,1-dibutoxyoctane
CID 54557001
6,6-didecoxyhexanenitrile
CID 164552451
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
14,14-dipropoxytetradeca-3,5-diyne
CID 122444773
1,1,4,4-tetrabutoxybutane
CID 139887225
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-chloropentadeca-5,10-diyne
CID 560942
4,4-dibutoxybutan-1-amine
CID 173191974

Frequently Asked Questions

What is the IUPAC name of 11,11-dibutoxy-1-chloroundec-4-yne?
The IUPAC name of 11,11-dibutoxy-1-chloroundec-4-yne (CID 165174995) is 11,11-dibutoxy-1-chloroundec-4-yne.
What is the SMILES notation for 11,11-dibutoxy-1-chloroundec-4-yne?
The canonical SMILES for 11,11-dibutoxy-1-chloroundec-4-yne is CCCCOC(CCCCCC#CCCCCl)OCCCC.
What is the InChIKey of 11,11-dibutoxy-1-chloroundec-4-yne?
The InChIKey is COMQHYUEGABBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35ClO2/c1-3-5-17-21-19(22-18-6-4-2)15-13-11-9-7-8-10-12-14-16-20/h19H,3-7,9,11-18H2,1-2H3.
What are the key properties of 11,11-dibutoxy-1-chloroundec-4-yne?
11,11-dibutoxy-1-chloroundec-4-yne has a molecular weight of 330.94 g/mol, XLogP of 5.92, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dibutoxy-1-chloroundec-4-yne is sourced from PubChem (CID 165174995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).