2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane

C25H36O3 — CID 142891744

IUPAC2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane
SMILESC/C=C(CC1=CCCC=C1)\C(=C/C)COC1C=CC(CCOC=O)=CC1.CC
InChIInChI=1S/C23H30O3.C2H6/c1-3-21(16-20-8-6-5-7-9-20)22(4-2)17-26-23-12-10-19(11-13-23)14-15-25-18-24;1-2/h3-4,6,8-12,18,23H,5,7,13-17H2,1-2H3;1-2H3/b21-3-,22-4-;
InChIKeyBBPPYRAHNDMVFF-FZVBWRMSSA-N
MW384.56 g/mol
LogP6.41
Rot. Bonds10

About 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane

2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane (PubChem CID 142891744) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane.

Molecular Properties

Compound Name2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane
PubChem CID142891744
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane
SMILESC/C=C(CC1=CCCC=C1)\C(=C/C)COC1C=CC(CCOC=O)=CC1.CC
InChIInChI=1S/C23H30O3.C2H6/c1-3-21(16-20-8-6-5-7-9-20)22(4-2)17-26-23-12-10-19(11-13-23)14-15-25-18-24;1-2/h3-4,6,8-12,18,23H,5,7,13-17H2,1-2H3;1-2H3/b21-3-,22-4-;
InChIKeyBBPPYRAHNDMVFF-FZVBWRMSSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane?
The IUPAC name of 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane (CID 142891744) is 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane.
What is the SMILES notation for 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane?
The canonical SMILES for 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane is C/C=C(CC1=CCCC=C1)\C(=C/C)COC1C=CC(CCOC=O)=CC1.CC.
What is the InChIKey of 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane?
The InChIKey is BBPPYRAHNDMVFF-FZVBWRMSSA-N. The full InChI is InChI=1S/C23H30O3.C2H6/c1-3-21(16-20-8-6-5-7-9-20)22(4-2)17-26-23-12-10-19(11-13-23)14-15-25-18-24;1-2/h3-4,6,8-12,18,23H,5,7,13-17H2,1-2H3;1-2H3/b21-3-,22-4-;.
What are the key properties of 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane?
2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane has a molecular weight of 384.56 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z,2E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethylidenepent-3-enoxy]cyclohexa-1,5-dien-1-yl]ethyl formate;ethane is sourced from PubChem (CID 142891744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).