2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane

C27H38O3 — CID 142086802

IUPAC2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane
SMILESC=C/C=C\C=C1\C=CC(C2(CCCCCCC(OCC)=C3CCC3)OCCO2)=CC1
InChIInChI=1S/C27H38O3/c1-3-5-8-12-23-16-18-25(19-17-23)27(29-21-22-30-27)20-10-7-6-9-15-26(28-4-2)24-13-11-14-24/h3,5,8,12,16,18-19H,1,4,6-7,9-11,13-15,17,20-22H2,2H3/b8-5-,23-12-
InChIKeyITBOKDGOYPFNKN-YJYODBAJSA-N
MW410.60 g/mol
LogP7.10
Rot. Bonds12

About 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane

2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane (PubChem CID 142086802) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane
PubChem CID142086802
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane
SMILESC=C/C=C\C=C1\C=CC(C2(CCCCCCC(OCC)=C3CCC3)OCCO2)=CC1
InChIInChI=1S/C27H38O3/c1-3-5-8-12-23-16-18-25(19-17-23)27(29-21-22-30-27)20-10-7-6-9-15-26(28-4-2)24-13-11-14-24/h3,5,8,12,16,18-19H,1,4,6-7,9-11,13-15,17,20-22H2,2H3/b8-5-,23-12-
InChIKeyITBOKDGOYPFNKN-YJYODBAJSA-N
XLogP7.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane?
The IUPAC name of 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane (CID 142086802) is 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane.
What is the SMILES notation for 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane?
The canonical SMILES for 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane is C=C/C=C\C=C1\C=CC(C2(CCCCCCC(OCC)=C3CCC3)OCCO2)=CC1.
What is the InChIKey of 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane?
The InChIKey is ITBOKDGOYPFNKN-YJYODBAJSA-N. The full InChI is InChI=1S/C27H38O3/c1-3-5-8-12-23-16-18-25(19-17-23)27(29-21-22-30-27)20-10-7-6-9-15-26(28-4-2)24-13-11-14-24/h3,5,8,12,16,18-19H,1,4,6-7,9-11,13-15,17,20-22H2,2H3/b8-5-,23-12-.
What are the key properties of 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane?
2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane has a molecular weight of 410.60 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyclobutylidene-7-ethoxyheptyl)-2-[(4E)-4-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]-1,3-dioxolane is sourced from PubChem (CID 142086802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).