1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone

C16H26O3 — CID 139973216

IUPAC1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCCCCOC1(OCCCC)C=CC=CC1C(C)=O
InChIInChI=1S/C16H26O3/c1-4-6-12-18-16(19-13-7-5-2)11-9-8-10-15(16)14(3)17/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyOFQIXDZLHXXJEL-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.65
Rot. Bonds9

About 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone

1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 139973216) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID139973216
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCCCCOC1(OCCCC)C=CC=CC1C(C)=O
InChIInChI=1S/C16H26O3/c1-4-6-12-18-16(19-13-7-5-2)11-9-8-10-15(16)14(3)17/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyOFQIXDZLHXXJEL-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-yl)ethanone
CID 143570388
1-(4-Chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 23181758
1-(6,6-Dimethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 66823211
1-(6,6-Diethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 66893156
6-Methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
CID 87550013
1-(6-Methoxycyclohexa-2,4-dien-1-yl)ethanone
CID 117790216
6-(1,1-Diethoxyethyl)cyclohexa-2,4-dien-1-one
CID 140971223
2-(6,6-Diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
CID 141081937
1-[6,6-Bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]cyclohexa-2,4-dien-1-yl]ethanone
CID 149832586
1-[6,6-Di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone
CID 150305675
1-(6,6-Diethoxycyclohexa-2,4-dien-1-yl)propan-2-one
CID 150426321
1-(6,6-Dimethoxycyclohexa-2,4-dien-1-yl)propan-1-one
CID 153915787

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone (CID 139973216) is 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone is CCCCOC1(OCCCC)C=CC=CC1C(C)=O.
What is the InChIKey of 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is OFQIXDZLHXXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-6-12-18-16(19-13-7-5-2)11-9-8-10-15(16)14(3)17/h8-11,15H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone?
1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 266.38 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 139973216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).