6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate

C26H36O4 — CID 168877641

IUPAC6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCc1cccc(C=C)c1CCCC(CC)OC(=O)C=C
InChIInChI=1S/C26H36O4/c1-6-20-14-11-15-21(16-12-17-22(7-2)29-25(27)9-4)24(20)19-13-18-23(8-3)30-26(28)10-5/h6,9-11,14-15,22-23H,1,4-5,7-8,12-13,16-19H2,2-3H3
InChIKeyCSNSTMUBEGXVEQ-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.99
Rot. Bonds15

About 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate

6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate (PubChem CID 168877641) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate.

Molecular Properties

Compound Name6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate
PubChem CID168877641
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCc1cccc(C=C)c1CCCC(CC)OC(=O)C=C
InChIInChI=1S/C26H36O4/c1-6-20-14-11-15-21(16-12-17-22(7-2)29-25(27)9-4)24(20)19-13-18-23(8-3)30-26(28)10-5/h6,9-11,14-15,22-23H,1,4-5,7-8,12-13,16-19H2,2-3H3
InChIKeyCSNSTMUBEGXVEQ-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate with MolForge

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Related Compounds

[4-[2,3-bis(ethenyl)phenyl]-1-prop-2-enoyloxybutyl] prop-2-enoate
CID 139922774
4-prop-2-enoyloxyhexyl benzoate
CID 175019274
7-hydroxyoctan-3-yl prop-2-enoate
CID 88696843
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate
CID 90003140
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
6-(4-hydroxyphenoxy)hexan-3-yl prop-2-enoate
CID 175435044
4-prop-2-enoyloxyhexane-1-sulfonic acid
CID 154020231
docosan-11-yl prop-2-enoate;styrene
CID 175112193
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate?
The IUPAC name of 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate (CID 168877641) is 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate.
What is the SMILES notation for 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate?
The canonical SMILES for 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCCc1cccc(C=C)c1CCCC(CC)OC(=O)C=C.
What is the InChIKey of 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate?
The InChIKey is CSNSTMUBEGXVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-6-20-14-11-15-21(16-12-17-22(7-2)29-25(27)9-4)24(20)19-13-18-23(8-3)30-26(28)10-5/h6,9-11,14-15,22-23H,1,4-5,7-8,12-13,16-19H2,2-3H3.
What are the key properties of 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate?
6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate has a molecular weight of 412.57 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethenyl-2-(4-prop-2-enoyloxyhexyl)phenyl]hexan-3-yl prop-2-enoate is sourced from PubChem (CID 168877641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).