4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate

C18H29ClO4 — CID 91702124

IUPAC4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
SMILESC#CC(C)OC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C18H29ClO4/c1-3-16(2)23-18(21)13-12-17(20)22-15-11-9-7-5-4-6-8-10-14-19/h1,16H,4-15H2,2H3
InChIKeyKSNSNAHDIPUFPX-UHFFFAOYSA-N
MW344.88 g/mol
LogP4.23
Rot. Bonds14

About 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate

4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate (PubChem CID 91702124) has the molecular formula C18H29ClO4 and a molecular weight of 344.88 g/mol. Its IUPAC name is 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate.

Molecular Properties

Compound Name4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
PubChem CID91702124
Molecular FormulaC18H29ClO4
Molecular Weight344.88 g/mol
Exact Mass344.18
IUPAC Name4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
SMILESC#CC(C)OC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C18H29ClO4/c1-3-16(2)23-18(21)13-12-17(20)22-15-11-9-7-5-4-6-8-10-14-19/h1,16H,4-15H2,2H3
InChIKeyKSNSNAHDIPUFPX-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
CID 91705441
10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
CID 91728687
bis(4-chlorobutyl) butanedioate
CID 87755662
1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate
CID 91702203
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
CID 91729136
bis(4-chlorobutyl) hexanedioate
CID 21195037
6-chlorohexyl propan-2-yl carbonate
CID 107708041
1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
CID 91706307

Frequently Asked Questions

What is the IUPAC name of 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate?
The IUPAC name of 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate (CID 91702124) is 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate.
What is the SMILES notation for 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate?
The canonical SMILES for 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate is C#CC(C)OC(=O)CCC(=O)OCCCCCCCCCCCl.
What is the InChIKey of 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate?
The InChIKey is KSNSNAHDIPUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO4/c1-3-16(2)23-18(21)13-12-17(20)22-15-11-9-7-5-4-6-8-10-14-19/h1,16H,4-15H2,2H3.
What are the key properties of 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate?
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate has a molecular weight of 344.88 g/mol, XLogP of 4.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate is sourced from PubChem (CID 91702124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).