1-(4-methyloct-3-enyl)-3-pentoxybenzene

C20H32O — CID 123683670

IUPAC1-(4-methyloct-3-enyl)-3-pentoxybenzene
SMILESCCCCCOc1cccc(CCC=C(C)CCCC)c1
InChIInChI=1S/C20H32O/c1-4-6-8-16-21-20-15-10-14-19(17-20)13-9-12-18(3)11-7-5-2/h10,12,14-15,17H,4-9,11,13,16H2,1-3H3
InChIKeyTYKFWAIZEHWMGA-UHFFFAOYSA-N
MW288.47 g/mol
LogP6.32
Rot. Bonds11

About 1-(4-methyloct-3-enyl)-3-pentoxybenzene

1-(4-methyloct-3-enyl)-3-pentoxybenzene (PubChem CID 123683670) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is 1-(4-methyloct-3-enyl)-3-pentoxybenzene.

Molecular Properties

Compound Name1-(4-methyloct-3-enyl)-3-pentoxybenzene
PubChem CID123683670
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name1-(4-methyloct-3-enyl)-3-pentoxybenzene
SMILESCCCCCOc1cccc(CCC=C(C)CCCC)c1
InChIInChI=1S/C20H32O/c1-4-6-8-16-21-20-15-10-14-19(17-20)13-9-12-18(3)11-7-5-2/h10,12,14-15,17H,4-9,11,13,16H2,1-3H3
InChIKeyTYKFWAIZEHWMGA-UHFFFAOYSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyloct-3-enyl)-3-pentoxybenzene?
The IUPAC name of 1-(4-methyloct-3-enyl)-3-pentoxybenzene (CID 123683670) is 1-(4-methyloct-3-enyl)-3-pentoxybenzene.
What is the SMILES notation for 1-(4-methyloct-3-enyl)-3-pentoxybenzene?
The canonical SMILES for 1-(4-methyloct-3-enyl)-3-pentoxybenzene is CCCCCOc1cccc(CCC=C(C)CCCC)c1.
What is the InChIKey of 1-(4-methyloct-3-enyl)-3-pentoxybenzene?
The InChIKey is TYKFWAIZEHWMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-4-6-8-16-21-20-15-10-14-19(17-20)13-9-12-18(3)11-7-5-2/h10,12,14-15,17H,4-9,11,13,16H2,1-3H3.
What are the key properties of 1-(4-methyloct-3-enyl)-3-pentoxybenzene?
1-(4-methyloct-3-enyl)-3-pentoxybenzene has a molecular weight of 288.47 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyloct-3-enyl)-3-pentoxybenzene is sourced from PubChem (CID 123683670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).