[4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate

C62H92O16 — CID 58764659

IUPAC[4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate
SMILESC=CCOOCCCCOc1ccc(/C=C/C(=O)OC2CCC(OC(=O)/C=C/c3ccc(OCCCCOC=C)c(OCCCCOC=C)c3OCCCCCC)CC2)c(OCCCCCC)c1OCCCCOOCC=C
InChIInChI=1S/C62H92O16/c1-7-13-15-17-45-69-59-51(27-35-55(67-43-21-19-41-65-11-5)61(59)71-47-22-20-42-66-12-6)29-37-57(63)77-53-31-33-54(34-32-53)78-58(64)38-30-52-28-36-56(68-44-23-25-49-75-73-39-9-3)62(60(52)70-46-18-16-14-8-2)72-48-24-26-50-76-74-40-10-4/h9-12,27-30,35-38,53-54H,3-8,13-26,31-34,39-50H2,1-2H3/b37-29+,38-30+
InChIKeyHIRVHZJEKGMRSH-UDEUAJILSA-N
MW1093.40 g/mol
LogP13.95
Rot. Bonds50

About [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate

[4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate (PubChem CID 58764659) has the molecular formula C62H92O16 and a molecular weight of 1093.40 g/mol. Its IUPAC name is [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate
PubChem CID58764659
Molecular FormulaC62H92O16
Molecular Weight1093.40 g/mol
Exact Mass1092.64
IUPAC Name[4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate
SMILESC=CCOOCCCCOc1ccc(/C=C/C(=O)OC2CCC(OC(=O)/C=C/c3ccc(OCCCCOC=C)c(OCCCCOC=C)c3OCCCCCC)CC2)c(OCCCCCC)c1OCCCCOOCC=C
InChIInChI=1S/C62H92O16/c1-7-13-15-17-45-69-59-51(27-35-55(67-43-21-19-41-65-11-5)61(59)71-47-22-20-42-66-12-6)29-37-57(63)77-53-31-33-54(34-32-53)78-58(64)38-30-52-28-36-56(68-44-23-25-49-75-73-39-9-3)62(60(52)70-46-18-16-14-8-2)72-48-24-26-50-76-74-40-10-4/h9-12,27-30,35-38,53-54H,3-8,13-26,31-34,39-50H2,1-2H3/b37-29+,38-30+
InChIKeyHIRVHZJEKGMRSH-UDEUAJILSA-N
XLogP13.95
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds50
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.40
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-(2,3-dihexoxyphenyl)prop-2-enoic acid
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CID 139730297
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CID 43471820
[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 72656062
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(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
CID 82160648
[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate
CID 58764566

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate?
The IUPAC name of [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate (CID 58764659) is [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate.
What is the SMILES notation for [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate?
The canonical SMILES for [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate is C=CCOOCCCCOc1ccc(/C=C/C(=O)OC2CCC(OC(=O)/C=C/c3ccc(OCCCCOC=C)c(OCCCCOC=C)c3OCCCCCC)CC2)c(OCCCCCC)c1OCCCCOOCC=C.
What is the InChIKey of [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate?
The InChIKey is HIRVHZJEKGMRSH-UDEUAJILSA-N. The full InChI is InChI=1S/C62H92O16/c1-7-13-15-17-45-69-59-51(27-35-55(67-43-21-19-41-65-11-5)61(59)71-47-22-20-42-66-12-6)29-37-57(63)77-53-31-33-54(34-32-53)78-58(64)38-30-52-28-36-56(68-44-23-25-49-75-73-39-9-3)62(60(52)70-46-18-16-14-8-2)72-48-24-26-50-76-74-40-10-4/h9-12,27-30,35-38,53-54H,3-8,13-26,31-34,39-50H2,1-2H3/b37-29+,38-30+.
What are the key properties of [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate?
[4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate has a molecular weight of 1093.40 g/mol, XLogP of 13.95, 50 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate is sourced from PubChem (CID 58764659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).