8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane

C18H28O2 — CID 171811105

IUPAC8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane
SMILESC=C/C=C(\C=C/C(C)CC)C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H28O2/c1-4-6-16(8-7-15(3)5-2)17-9-11-18(12-10-17)19-13-14-20-18/h4,6-8,15,17H,1,5,9-14H2,2-3H3/b8-7-,16-6+
InChIKeyNPRRFTYUHGMURE-YCGHPLDRSA-N
MW276.42 g/mol
LogP4.63
Rot. Bonds5

About 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane

8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane (PubChem CID 171811105) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane
PubChem CID171811105
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane
SMILESC=C/C=C(\C=C/C(C)CC)C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H28O2/c1-4-6-16(8-7-15(3)5-2)17-9-11-18(12-10-17)19-13-14-20-18/h4,6-8,15,17H,1,5,9-14H2,2-3H3/b8-7-,16-6+
InChIKeyNPRRFTYUHGMURE-YCGHPLDRSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane (CID 171811105) is 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane is C=C/C=C(\C=C/C(C)CC)C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is NPRRFTYUHGMURE-YCGHPLDRSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-6-16(8-7-15(3)5-2)17-9-11-18(12-10-17)19-13-14-20-18/h4,6-8,15,17H,1,5,9-14H2,2-3H3/b8-7-,16-6+.
What are the key properties of 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane?
8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 276.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3Z,5Z)-7-methylnona-1,3,5-trien-4-yl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 171811105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).