ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene

C17H34O — CID 143283081

IUPACethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene
SMILESCC.CC.COCCCCCC1=CC=C(C)CC1
InChIInChI=1S/C13H22O.2C2H6/c1-12-7-9-13(10-8-12)6-4-3-5-11-14-2;2*1-2/h7,9H,3-6,8,10-11H2,1-2H3;2*1-2H3
InChIKeyKKBMXSUGXROCKY-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.91
Rot. Bonds6

About ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene

ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene (PubChem CID 143283081) has the molecular formula C17H34O and a molecular weight of 254.46 g/mol. Its IUPAC name is ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene
PubChem CID143283081
Molecular FormulaC17H34O
Molecular Weight254.46 g/mol
Exact Mass254.26
IUPAC Nameethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene
SMILESCC.CC.COCCCCCC1=CC=C(C)CC1
InChIInChI=1S/C13H22O.2C2H6/c1-12-7-9-13(10-8-12)6-4-3-5-11-14-2;2*1-2/h7,9H,3-6,8,10-11H2,1-2H3;2*1-2H3
InChIKeyKKBMXSUGXROCKY-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene?
The IUPAC name of ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene (CID 143283081) is ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene is CC.CC.COCCCCCC1=CC=C(C)CC1.
What is the InChIKey of ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene?
The InChIKey is KKBMXSUGXROCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O.2C2H6/c1-12-7-9-13(10-8-12)6-4-3-5-11-14-2;2*1-2/h7,9H,3-6,8,10-11H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene?
ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene has a molecular weight of 254.46 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143283081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).