3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one

C16H26O2 — CID 174719235

IUPAC3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(OC)C=CCC=C1
InChIInChI=1S/C16H26O2/c1-4-6-10-14(5-2)13-15(17)16(18-3)11-8-7-9-12-16/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyZCERURRDGCQGGX-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds8

About 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one

3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one (PubChem CID 174719235) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one
PubChem CID174719235
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(OC)C=CCC=C1
InChIInChI=1S/C16H26O2/c1-4-6-10-14(5-2)13-15(17)16(18-3)11-8-7-9-12-16/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyZCERURRDGCQGGX-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one?
The IUPAC name of 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one (CID 174719235) is 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one.
What is the SMILES notation for 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one?
The canonical SMILES for 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one is CCCCC(CC)CC(=O)C1(OC)C=CCC=C1.
What is the InChIKey of 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one?
The InChIKey is ZCERURRDGCQGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-6-10-14(5-2)13-15(17)16(18-3)11-8-7-9-12-16/h8-9,11-12,14H,4-7,10,13H2,1-3H3.
What are the key properties of 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one?
3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one is sourced from PubChem (CID 174719235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).