3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one

C21H30O2 — CID 121369563

IUPAC3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one
SMILESC=C/C=C\C(=C)C(C)(C)C1=CC=C(OCC(=O)C(C)CC)CC1
InChIInChI=1S/C21H30O2/c1-7-9-10-17(4)21(5,6)18-11-13-19(14-12-18)23-15-20(22)16(3)8-2/h7,9-11,13,16H,1,4,8,12,14-15H2,2-3,5-6H3/b10-9-
InChIKeyXAUBFCXIUVNAML-KTKRTIGZSA-N
MW314.47 g/mol
LogP5.55
Rot. Bonds9

About 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one

3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one (PubChem CID 121369563) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one
PubChem CID121369563
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one
SMILESC=C/C=C\C(=C)C(C)(C)C1=CC=C(OCC(=O)C(C)CC)CC1
InChIInChI=1S/C21H30O2/c1-7-9-10-17(4)21(5,6)18-11-13-19(14-12-18)23-15-20(22)16(3)8-2/h7,9-11,13,16H,1,4,8,12,14-15H2,2-3,5-6H3/b10-9-
InChIKeyXAUBFCXIUVNAML-KTKRTIGZSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.55
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 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one?
The IUPAC name of 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one (CID 121369563) is 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one?
The canonical SMILES for 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one is C=C/C=C\C(=C)C(C)(C)C1=CC=C(OCC(=O)C(C)CC)CC1.
What is the InChIKey of 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one?
The InChIKey is XAUBFCXIUVNAML-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H30O2/c1-7-9-10-17(4)21(5,6)18-11-13-19(14-12-18)23-15-20(22)16(3)8-2/h7,9-11,13,16H,1,4,8,12,14-15H2,2-3,5-6H3/b10-9-.
What are the key properties of 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one?
3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one has a molecular weight of 314.47 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one is sourced from PubChem (CID 121369563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).