[7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate

C22H28O2 — CID 11056430

IUPAC[7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(CCC=C(C)C)c(C)ccc2cc1C(C)C
InChIInChI=1S/C22H28O2/c1-14(2)8-7-9-19-16(5)10-11-18-12-20(15(3)4)22(13-21(18)19)24-17(6)23/h8,10-13,15H,7,9H2,1-6H3
InChIKeyJNPSMEANJKYXPA-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.10
Rot. Bonds5

About [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate

[7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate (PubChem CID 11056430) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate
PubChem CID11056430
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name[7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(CCC=C(C)C)c(C)ccc2cc1C(C)C
InChIInChI=1S/C22H28O2/c1-14(2)8-7-9-19-16(5)10-11-18-12-20(15(3)4)22(13-21(18)19)24-17(6)23/h8,10-13,15H,7,9H2,1-6H3
InChIKeyJNPSMEANJKYXPA-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate?
The IUPAC name of [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate (CID 11056430) is [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate.
What is the SMILES notation for [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate?
The canonical SMILES for [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate is CC(=O)Oc1cc2c(CCC=C(C)C)c(C)ccc2cc1C(C)C.
What is the InChIKey of [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate?
The InChIKey is JNPSMEANJKYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-14(2)8-7-9-19-16(5)10-11-18-12-20(15(3)4)22(13-21(18)19)24-17(6)23/h8,10-13,15H,7,9H2,1-6H3.
What are the key properties of [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate?
[7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate has a molecular weight of 324.46 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate is sourced from PubChem (CID 11056430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).