ditert-butyl (2E,8E)-deca-2,8-dienedioate

C18H30O4 — CID 11266898

IUPACditert-butyl (2E,8E)-deca-2,8-dienedioate
SMILESCC(C)(C)OC(=O)/C=C/CCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O4/c1-17(2,3)21-15(19)13-11-9-7-8-10-12-14-16(20)22-18(4,5)6/h11-14H,7-10H2,1-6H3/b13-11+,14-12+
InChIKeyKQAIKLPMECPEBJ-PHEQNACWSA-N
MW310.43 g/mol
LogP4.34
Rot. Bonds7

About ditert-butyl (2E,8E)-deca-2,8-dienedioate

ditert-butyl (2E,8E)-deca-2,8-dienedioate (PubChem CID 11266898) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ditert-butyl (2E,8E)-deca-2,8-dienedioate.

Molecular Properties

Compound Nameditert-butyl (2E,8E)-deca-2,8-dienedioate
PubChem CID11266898
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameditert-butyl (2E,8E)-deca-2,8-dienedioate
SMILESCC(C)(C)OC(=O)/C=C/CCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O4/c1-17(2,3)21-15(19)13-11-9-7-8-10-12-14-16(20)22-18(4,5)6/h11-14H,7-10H2,1-6H3/b13-11+,14-12+
InChIKeyKQAIKLPMECPEBJ-PHEQNACWSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
tert-butyl dec-2-enoate
CID 71411738
tert-butyl (E)-6-nitrohex-2-enoate
CID 102319792
tert-butyl (2E)-hepta-2,6-dienoate
CID 10986921
tert-butyl 6-hydroxyhept-2-enoate
CID 123534206
tert-butyl 4-iodobut-2-enoate
CID 86037302
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
tert-butyl (E)-5,5-difluorohex-2-enoate
CID 89148535
(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate
CID 54299789

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2E,8E)-deca-2,8-dienedioate?
The IUPAC name of ditert-butyl (2E,8E)-deca-2,8-dienedioate (CID 11266898) is ditert-butyl (2E,8E)-deca-2,8-dienedioate.
What is the SMILES notation for ditert-butyl (2E,8E)-deca-2,8-dienedioate?
The canonical SMILES for ditert-butyl (2E,8E)-deca-2,8-dienedioate is CC(C)(C)OC(=O)/C=C/CCCC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2E,8E)-deca-2,8-dienedioate?
The InChIKey is KQAIKLPMECPEBJ-PHEQNACWSA-N. The full InChI is InChI=1S/C18H30O4/c1-17(2,3)21-15(19)13-11-9-7-8-10-12-14-16(20)22-18(4,5)6/h11-14H,7-10H2,1-6H3/b13-11+,14-12+.
What are the key properties of ditert-butyl (2E,8E)-deca-2,8-dienedioate?
ditert-butyl (2E,8E)-deca-2,8-dienedioate has a molecular weight of 310.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2E,8E)-deca-2,8-dienedioate is sourced from PubChem (CID 11266898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).