tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate

C16H27ClO3 — CID 11162467

IUPACtert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate
SMILESCC(C)(C)OC(=O)/C(CCCCCCCl)=C1\CCCO1
InChIInChI=1S/C16H27ClO3/c1-16(2,3)20-15(18)13(14-10-8-12-19-14)9-6-4-5-7-11-17/h4-12H2,1-3H3/b14-13+
InChIKeyOJYXOLPWUKOAKM-BUHFOSPRSA-N
MW302.84 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate

tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate (PubChem CID 11162467) has the molecular formula C16H27ClO3 and a molecular weight of 302.84 g/mol. Its IUPAC name is tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate.

Molecular Properties

Compound Nametert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate
PubChem CID11162467
Molecular FormulaC16H27ClO3
Molecular Weight302.84 g/mol
Exact Mass302.16
IUPAC Nametert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate
SMILESCC(C)(C)OC(=O)/C(CCCCCCCl)=C1\CCCO1
InChIInChI=1S/C16H27ClO3/c1-16(2,3)20-15(18)13(14-10-8-12-19-14)9-6-4-5-7-11-17/h4-12H2,1-3H3/b14-13+
InChIKeyOJYXOLPWUKOAKM-BUHFOSPRSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(oxolan-2-ylidene)octanoate
CID 11413783
Ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11536072
methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
CID 11637342
3-(5-Chloropentyl)-4-methyl-2,5-furandione
CID 11378943
Dipentyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260086
Dipropyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260087
Diethyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260088
Dibutyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260094
Dioctyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260095
Bis(2-methylpropyl) 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260103
Dihexyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260107
Tert-butyl 4-chloro-2-methylcyclohexene-1-carboxylate
CID 141754506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate?
The IUPAC name of tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate (CID 11162467) is tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate.
What is the SMILES notation for tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate?
The canonical SMILES for tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate is CC(C)(C)OC(=O)/C(CCCCCCCl)=C1\CCCO1.
What is the InChIKey of tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate?
The InChIKey is OJYXOLPWUKOAKM-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H27ClO3/c1-16(2,3)20-15(18)13(14-10-8-12-19-14)9-6-4-5-7-11-17/h4-12H2,1-3H3/b14-13+.
What are the key properties of tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate?
tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate has a molecular weight of 302.84 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate is sourced from PubChem (CID 11162467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).