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

C19H32O2 — CID 70586324

IUPAC1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCCCCCC(CCC)OC1(C(=O)CC)C=CC=CC1
InChIInChI=1S/C19H32O2/c1-4-7-8-10-14-17(13-5-2)21-19(18(20)6-3)15-11-9-12-16-19/h9,11-12,15,17H,4-8,10,13-14,16H2,1-3H3
InChIKeyKGLOQSZDNNWQOR-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.38
Rot. Bonds11

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

1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 70586324) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID70586324
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCCCCCC(CCC)OC1(C(=O)CC)C=CC=CC1
InChIInChI=1S/C19H32O2/c1-4-7-8-10-14-17(13-5-2)21-19(18(20)6-3)15-11-9-12-16-19/h9,11-12,15,17H,4-8,10,13-14,16H2,1-3H3
InChIKeyKGLOQSZDNNWQOR-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.38
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)propan-1-one?
The IUPAC name of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one (CID 70586324) is 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one is CCCCCCC(CCC)OC1(C(=O)CC)C=CC=CC1.
What is the InChIKey of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is KGLOQSZDNNWQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-4-7-8-10-14-17(13-5-2)21-19(18(20)6-3)15-11-9-12-16-19/h9,11-12,15,17H,4-8,10,13-14,16H2,1-3H3.
What are the key properties of 1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one?
1-(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 292.46 g/mol, XLogP of 5.38, 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)propan-1-one is sourced from PubChem (CID 70586324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).