4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate

C18H28O4 — CID 91701164

IUPAC4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
SMILESCC#CC(CC)OC(=O)/C=C/C(=O)OC(C)CCCCCC
InChIInChI=1S/C18H28O4/c1-5-8-9-10-12-15(4)21-17(19)13-14-18(20)22-16(7-3)11-6-2/h13-16H,5,7-10,12H2,1-4H3/b14-13+
InChIKeyUYFCAVVQALYUJP-BUHFOSPRSA-N
MW308.42 g/mol
LogP3.79
Rot. Bonds10

About 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate

4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate (PubChem CID 91701164) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
PubChem CID91701164
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
SMILESCC#CC(CC)OC(=O)/C=C/C(=O)OC(C)CCCCCC
InChIInChI=1S/C18H28O4/c1-5-8-9-10-12-15(4)21-17(19)13-14-18(20)22-16(7-3)11-6-2/h13-16H,5,7-10,12H2,1-4H3/b14-13+
InChIKeyUYFCAVVQALYUJP-BUHFOSPRSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate with MolForge

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Related Compounds

sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate
CID 91701879
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
decan-2-yl 2-hydroxypropanoate
CID 118918104
pentacosan-2-yl acetate
CID 173416941

Frequently Asked Questions

What is the IUPAC name of 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate?
The IUPAC name of 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate (CID 91701164) is 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate is CC#CC(CC)OC(=O)/C=C/C(=O)OC(C)CCCCCC.
What is the InChIKey of 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate?
The InChIKey is UYFCAVVQALYUJP-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-8-9-10-12-15(4)21-17(19)13-14-18(20)22-16(7-3)11-6-2/h13-16H,5,7-10,12H2,1-4H3/b14-13+.
What are the key properties of 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate?
4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate has a molecular weight of 308.42 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91701164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).