bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone

C25H38O3 — CID 70587008

IUPACbis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone
SMILESCCCC(CC)OC1(C(=O)C2(OC(CC)CCC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C25H38O3/c1-5-15-21(7-3)27-24(17-11-9-12-18-24)23(26)25(19-13-10-14-20-25)28-22(8-4)16-6-2/h9-14,17,19,21-22H,5-8,15-16,18,20H2,1-4H3
InChIKeyDLJDNJKQXIFIFE-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.26
Rot. Bonds12

About bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone

bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone (PubChem CID 70587008) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone
PubChem CID70587008
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Namebis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone
SMILESCCCC(CC)OC1(C(=O)C2(OC(CC)CCC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C25H38O3/c1-5-15-21(7-3)27-24(17-11-9-12-18-24)23(26)25(19-13-10-14-20-25)28-22(8-4)16-6-2/h9-14,17,19,21-22H,5-8,15-16,18,20H2,1-4H3
InChIKeyDLJDNJKQXIFIFE-UHFFFAOYSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone (CID 70587008) is bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone is CCCC(CC)OC1(C(=O)C2(OC(CC)CCC)C=CC=CC2)C=CC=CC1.
What is the InChIKey of bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is DLJDNJKQXIFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-5-15-21(7-3)27-24(17-11-9-12-18-24)23(26)25(19-13-10-14-20-25)28-22(8-4)16-6-2/h9-14,17,19,21-22H,5-8,15-16,18,20H2,1-4H3.
What are the key properties of bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone?
bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 386.58 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hexan-3-yloxycyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 70587008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).