1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one

C20H34O2 — CID 70588012

IUPAC1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one
SMILESCCCCCCC(CCC)OC1(C(=O)C(C)C)C=CC=CC1
InChIInChI=1S/C20H34O2/c1-5-7-8-10-14-18(13-6-2)22-20(19(21)17(3)4)15-11-9-12-16-20/h9,11-12,15,17-18H,5-8,10,13-14,16H2,1-4H3
InChIKeyJKJKFLLVANVZRD-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.62
Rot. Bonds11

About 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one

1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one (PubChem CID 70588012) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one
PubChem CID70588012
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one
SMILESCCCCCCC(CCC)OC1(C(=O)C(C)C)C=CC=CC1
InChIInChI=1S/C20H34O2/c1-5-7-8-10-14-18(13-6-2)22-20(19(21)17(3)4)15-11-9-12-16-20/h9,11-12,15,17-18H,5-8,10,13-14,16H2,1-4H3
InChIKeyJKJKFLLVANVZRD-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one (CID 70588012) is 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one is CCCCCCC(CCC)OC1(C(=O)C(C)C)C=CC=CC1.
What is the InChIKey of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one?
The InChIKey is JKJKFLLVANVZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-5-7-8-10-14-18(13-6-2)22-20(19(21)17(3)4)15-11-9-12-16-20/h9,11-12,15,17-18H,5-8,10,13-14,16H2,1-4H3.
What are the key properties of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one?
1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 70588012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).