1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone

C18H30O2 — CID 70587015

IUPAC1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCCCCCCC(CCC)OC1(C(C)=O)C=CC=CC1
InChIInChI=1S/C18H30O2/c1-4-6-7-9-13-17(12-5-2)20-18(16(3)19)14-10-8-11-15-18/h8,10-11,14,17H,4-7,9,12-13,15H2,1-3H3
InChIKeyBHFMFCWXBJYZLQ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.99
Rot. Bonds10

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

1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 70587015) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID70587015
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCCCCCCC(CCC)OC1(C(C)=O)C=CC=CC1
InChIInChI=1S/C18H30O2/c1-4-6-7-9-13-17(12-5-2)20-18(16(3)19)14-10-8-11-15-18/h8,10-11,14,17H,4-7,9,12-13,15H2,1-3H3
InChIKeyBHFMFCWXBJYZLQ-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.99
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)ethanone?
The IUPAC name of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone (CID 70587015) is 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone is CCCCCCC(CCC)OC1(C(C)=O)C=CC=CC1.
What is the InChIKey of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is BHFMFCWXBJYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-6-7-9-13-17(12-5-2)20-18(16(3)19)14-10-8-11-15-18/h8,10-11,14,17H,4-7,9,12-13,15H2,1-3H3.
What are the key properties of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone?
1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 278.44 g/mol, XLogP of 4.99, 10 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)ethanone is sourced from PubChem (CID 70587015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).