ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate

C20H31ClO4 — CID 10339166

IUPACditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate
SMILESCC(C)(C)OC(=O)C#CC(CC/C=C\C(=O)OC(C)(C)C)CCCCl
InChIInChI=1S/C20H31ClO4/c1-19(2,3)24-17(22)12-8-7-10-16(11-9-15-21)13-14-18(23)25-20(4,5)6/h8,12,16H,7,9-11,15H2,1-6H3/b12-8-
InChIKeyGOWMMRWAZDAWJQ-WQLSENKSSA-N
MW370.92 g/mol
LogP4.64
Rot. Bonds7

About ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate

ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate (PubChem CID 10339166) has the molecular formula C20H31ClO4 and a molecular weight of 370.92 g/mol. Its IUPAC name is ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate.

Molecular Properties

Compound Nameditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate
PubChem CID10339166
Molecular FormulaC20H31ClO4
Molecular Weight370.92 g/mol
Exact Mass370.19
IUPAC Nameditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate
SMILESCC(C)(C)OC(=O)C#CC(CC/C=C\C(=O)OC(C)(C)C)CCCCl
InChIInChI=1S/C20H31ClO4/c1-19(2,3)24-17(22)12-8-7-10-16(11-9-15-21)13-14-18(23)25-20(4,5)6/h8,12,16H,7,9-11,15H2,1-6H3/b12-8-
InChIKeyGOWMMRWAZDAWJQ-WQLSENKSSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate
CID 10447192
ditert-butyl (E)-6-(3-chloropropyl)non-2-en-7-ynedioate
CID 10474351
tert-butyl (E)-7-chloro-4-(3-chloropropyl)oct-2-enoate
CID 101644744

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate?
The IUPAC name of ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate (CID 10339166) is ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate.
What is the SMILES notation for ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate?
The canonical SMILES for ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate is CC(C)(C)OC(=O)C#CC(CC/C=C\C(=O)OC(C)(C)C)CCCCl.
What is the InChIKey of ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate?
The InChIKey is GOWMMRWAZDAWJQ-WQLSENKSSA-N. The full InChI is InChI=1S/C20H31ClO4/c1-19(2,3)24-17(22)12-8-7-10-16(11-9-15-21)13-14-18(23)25-20(4,5)6/h8,12,16H,7,9-11,15H2,1-6H3/b12-8-.
What are the key properties of ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate?
ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate has a molecular weight of 370.92 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (Z)-6-(3-chloropropyl)non-2-en-7-ynedioate is sourced from PubChem (CID 10339166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).