(E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one

C34H42O8 — CID 45272572

IUPAC(E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(OCCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)cc1
InChIInChI=1S/C34H42O8/c1-5-36-26-12-7-24(8-13-26)9-17-30(35)25-10-14-27(15-11-25)37-20-21-38-31-23(3)29-16-6-22(2)28-18-19-33(4)40-32(39-31)34(28,29)42-41-33/h7-15,17,22-23,28-29,31-32H,5-6,16,18-21H2,1-4H3/b17-9+/t22-,23-,28+,29+,31+,32-,33+,34-/m1/s1
InChIKeyRTPCIKLMYBCNQV-KNSVKZIZSA-N
MW578.70 g/mol
LogP6.58
Rot. Bonds10

About (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 45272572) has the molecular formula C34H42O8 and a molecular weight of 578.70 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one
PubChem CID45272572
Molecular FormulaC34H42O8
Molecular Weight578.70 g/mol
Exact Mass578.29
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(OCCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)cc1
InChIInChI=1S/C34H42O8/c1-5-36-26-12-7-24(8-13-26)9-17-30(35)25-10-14-27(15-11-25)37-20-21-38-31-23(3)29-16-6-22(2)28-18-19-33(4)40-32(39-31)34(28,29)42-41-33/h7-15,17,22-23,28-29,31-32H,5-6,16,18-21H2,1-4H3/b17-9+/t22-,23-,28+,29+,31+,32-,33+,34-/m1/s1
InChIKeyRTPCIKLMYBCNQV-KNSVKZIZSA-N
XLogP6.58
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one (CID 45272572) is (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2ccc(OCCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is RTPCIKLMYBCNQV-KNSVKZIZSA-N. The full InChI is InChI=1S/C34H42O8/c1-5-36-26-12-7-24(8-13-26)9-17-30(35)25-10-14-27(15-11-25)37-20-21-38-31-23(3)29-16-6-22(2)28-18-19-33(4)40-32(39-31)34(28,29)42-41-33/h7-15,17,22-23,28-29,31-32H,5-6,16,18-21H2,1-4H3/b17-9+/t22-,23-,28+,29+,31+,32-,33+,34-/m1/s1.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 578.70 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 45272572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).