bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone

C33H54O3 — CID 70585667

IUPACbis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone
SMILESCCCCCCC(CCC)OC1(C(=O)C2(OC(CCC)CCCCCC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C33H54O3/c1-5-9-11-15-23-29(21-7-3)35-32(25-17-13-18-26-32)31(34)33(27-19-14-20-28-33)36-30(22-8-4)24-16-12-10-6-2/h13-14,17-20,25,27,29-30H,5-12,15-16,21-24,26,28H2,1-4H3
InChIKeyFHAOMRLCGSEQRQ-UHFFFAOYSA-N
MW498.79 g/mol
LogP9.38
Rot. Bonds20

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

bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone (PubChem CID 70585667) has the molecular formula C33H54O3 and a molecular weight of 498.79 g/mol. Its IUPAC name is bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone
PubChem CID70585667
Molecular FormulaC33H54O3
Molecular Weight498.79 g/mol
Exact Mass498.41
IUPAC Namebis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone
SMILESCCCCCCC(CCC)OC1(C(=O)C2(OC(CCC)CCCCCC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C33H54O3/c1-5-9-11-15-23-29(21-7-3)35-32(25-17-13-18-26-32)31(34)33(27-19-14-20-28-33)36-30(22-8-4)24-16-12-10-6-2/h13-14,17-20,25,27,29-30H,5-12,15-16,21-24,26,28H2,1-4H3
InChIKeyFHAOMRLCGSEQRQ-UHFFFAOYSA-N
XLogP9.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone (CID 70585667) is bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone is CCCCCCC(CCC)OC1(C(=O)C2(OC(CCC)CCCCCC)C=CC=CC2)C=CC=CC1.
What is the InChIKey of bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is FHAOMRLCGSEQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O3/c1-5-9-11-15-23-29(21-7-3)35-32(25-17-13-18-26-32)31(34)33(27-19-14-20-28-33)36-30(22-8-4)24-16-12-10-6-2/h13-14,17-20,25,27,29-30H,5-12,15-16,21-24,26,28H2,1-4H3.
What are the key properties of bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone?
bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 498.79 g/mol, XLogP of 9.38, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-decan-4-yloxycyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 70585667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).