methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C24H34O5 — CID 44575979

IUPACmethyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\CC1(COC(C)=O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H34O5/c1-4-5-6-7-10-13-17-24(19-29-20(2)25)18-16-22(26)21(24)14-11-8-9-12-15-23(27)28-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17,19H2,1-3H3/b11-8-,13-10-,21-14-
InChIKeyFFJWZZQBWBDIJB-WDNHCDEGSA-N
MW402.53 g/mol
LogP5.03
Rot. Bonds13

About methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 44575979) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID44575979
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Namemethyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\CC1(COC(C)=O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H34O5/c1-4-5-6-7-10-13-17-24(19-29-20(2)25)18-16-22(26)21(24)14-11-8-9-12-15-23(27)28-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17,19H2,1-3H3/b11-8-,13-10-,21-14-
InChIKeyFFJWZZQBWBDIJB-WDNHCDEGSA-N
XLogP5.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 44575979) is methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCC/C=C\CC1(COC(C)=O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is FFJWZZQBWBDIJB-WDNHCDEGSA-N. The full InChI is InChI=1S/C24H34O5/c1-4-5-6-7-10-13-17-24(19-29-20(2)25)18-16-22(26)21(24)14-11-8-9-12-15-23(27)28-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17,19H2,1-3H3/b11-8-,13-10-,21-14-.
What are the key properties of methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 402.53 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 44575979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).